(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol

C284H388O76S — CID 159087646

IUPAC(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCC1C(C)[C@@H]2OC(c3ccccc3)OC[C@@H]2O[C@@H]1O[C@H]1C(C)C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)O[C@H]1COC(=O)c1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@@H]1C.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@H]4COC(c5ccccc5)O[C@H]4C(O)C3O)C(O)C2O)[C@@H]1C.CC1[C@H](C)OC2COC(c3ccccc3)O[C@H]2[C@@H]1C.CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2C)[C@H](C)C1OC(=O)c1ccccc1.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@H]2COC(c3ccccc3)O[C@H]2C(C)C1C.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1O
InChIInChI=1S/C52H62O12.C40H58O11.C40H58O10.C38H44O9S.C35H48O13.C33H54O10.C16H22O3.C16H24O3.C14H18O5/c1-31-32(2)44(41(58-36(31)6)28-55-27-37-19-11-7-12-20-37)64-52-47(61-49(54)39-23-15-9-16-24-39)35(5)46(42(60-52)29-56-48(53)38-21-13-8-14-22-38)62-50-34(4)33(3)45-43(59-50)30-57-51(63-45)40-25-17-10-18-26-40;1-23-25(3)35(33(47-28(23)6)21-45-19-29-15-11-9-12-16-29)51-40-37(44-8)27(5)36(32(49-40)20-43-7)50-39-26(4)24(2)34(41)31(48-39)22-46-38(42)30-17-13-10-14-18-30;1-23-24(2)34(32(45-28(23)6)21-43-19-29-15-11-9-12-16-29)50-40-37(42-8)27(5)36(31(47-40)20-41-7)48-38-26(4)25(3)35-33(46-38)22-44-39(49-35)30-17-13-10-14-18-30;1-5-48-38-33(45-35(40)27-17-11-7-12-18-27)25(4)32(30(44-38)21-41-34(39)26-15-9-6-10-16-26)46-36-24(3)23(2)31-29(43-36)22-42-37(47-31)28-19-13-8-14-20-28;1-18-19(2)30(24(43-20(18)3)16-41-15-21-10-6-4-7-11-21)46-34-28(39)26(37)31(23(14-36)44-34)48-35-29(40)27(38)32-25(45-35)17-42-33(47-32)22-12-8-5-9-13-22;1-18-20(3)29(27(39-23(18)6)17-38-15-24-12-10-9-11-13-24)43-33-31(37-8)22(5)30(26(41-33)16-36-7)42-32-21(4)19(2)28(35)25(14-34)40-32;1-10-11(2)15-14(18-12(10)3)9-17-16(19-15)13-7-5-4-6-8-13;1-11-12(2)16(17)15(19-13(11)3)10-18-9-14-7-5-4-6-8-14;1-8-11(15)12(16)13-10(18-8)7-17-14(19-13)9-5-3-2-4-6-9/h7-26,31-36,41-47,50-52H,27-30H2,1-6H3;9-18,23-28,31-37,39-41H,19-22H2,1-8H3;9-18,23-28,31-40H,19-22H2,1-8H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;4-13,18-20,23-40H,14-17H2,1-3H3;9-13,18-23,25-35H,14-17H2,1-8H3;4-8,10-12,14-16H,9H2,1-3H3;4-8,11-13,15-17H,9-10H2,1-3H3;2-6,8,10-16H,7H2,1H3/t31?,32-,33?,34?,35?,36+,41?,42+,43+,44+,45+,46+,47?,50-,51?,52+;23?,24?,25-,26?,27?,28+,31+,32+,33?,34+,35+,36+,37?,39-,40+;23?,24-,25?,26?,27?,28+,31+,32?,33+,34+,35+,36+,37?,38-,39?,40+;23-,24?,25+,29?,30?,31+,32+,33?,36-,37?,38+;18?,19-,20+,23+,24?,25+,26?,27?,28?,29?,30+,31-,32-,33?,34+,35-;18?,19?,20-,21?,22?,23+,25+,26+,27?,28+,29+,30+,31?,32-,33+;10?,11-,12+,14?,15+,16?;11?,12-,13+,15?,16+;8-,10?,11?,12+,13+,14?/m111111110/s1
InChIKeyKBQJVTCZWYVQLV-KQJNSXTISA-N
MW5050.22 g/mol
LogP37.54
Rot. Bonds78

About (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol

(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 159087646) has the molecular formula C284H388O76S and a molecular weight of 5050.22 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID159087646
Molecular FormulaC284H388O76S
Molecular Weight5050.22 g/mol
Exact Mass5046.62
IUPAC Name(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCC1C(C)[C@@H]2OC(c3ccccc3)OC[C@@H]2O[C@@H]1O[C@H]1C(C)C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)O[C@H]1COC(=O)c1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@@H]1C.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@H]4COC(c5ccccc5)O[C@H]4C(O)C3O)C(O)C2O)[C@@H]1C.CC1[C@H](C)OC2COC(c3ccccc3)O[C@H]2[C@@H]1C.CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2C)[C@H](C)C1OC(=O)c1ccccc1.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@H]2COC(c3ccccc3)O[C@H]2C(C)C1C.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1O
InChIInChI=1S/C52H62O12.C40H58O11.C40H58O10.C38H44O9S.C35H48O13.C33H54O10.C16H22O3.C16H24O3.C14H18O5/c1-31-32(2)44(41(58-36(31)6)28-55-27-37-19-11-7-12-20-37)64-52-47(61-49(54)39-23-15-9-16-24-39)35(5)46(42(60-52)29-56-48(53)38-21-13-8-14-22-38)62-50-34(4)33(3)45-43(59-50)30-57-51(63-45)40-25-17-10-18-26-40;1-23-25(3)35(33(47-28(23)6)21-45-19-29-15-11-9-12-16-29)51-40-37(44-8)27(5)36(32(49-40)20-43-7)50-39-26(4)24(2)34(41)31(48-39)22-46-38(42)30-17-13-10-14-18-30;1-23-24(2)34(32(45-28(23)6)21-43-19-29-15-11-9-12-16-29)50-40-37(42-8)27(5)36(31(47-40)20-41-7)48-38-26(4)25(3)35-33(46-38)22-44-39(49-35)30-17-13-10-14-18-30;1-5-48-38-33(45-35(40)27-17-11-7-12-18-27)25(4)32(30(44-38)21-41-34(39)26-15-9-6-10-16-26)46-36-24(3)23(2)31-29(43-36)22-42-37(47-31)28-19-13-8-14-20-28;1-18-19(2)30(24(43-20(18)3)16-41-15-21-10-6-4-7-11-21)46-34-28(39)26(37)31(23(14-36)44-34)48-35-29(40)27(38)32-25(45-35)17-42-33(47-32)22-12-8-5-9-13-22;1-18-20(3)29(27(39-23(18)6)17-38-15-24-12-10-9-11-13-24)43-33-31(37-8)22(5)30(26(41-33)16-36-7)42-32-21(4)19(2)28(35)25(14-34)40-32;1-10-11(2)15-14(18-12(10)3)9-17-16(19-15)13-7-5-4-6-8-13;1-11-12(2)16(17)15(19-13(11)3)10-18-9-14-7-5-4-6-8-14;1-8-11(15)12(16)13-10(18-8)7-17-14(19-13)9-5-3-2-4-6-9/h7-26,31-36,41-47,50-52H,27-30H2,1-6H3;9-18,23-28,31-37,39-41H,19-22H2,1-8H3;9-18,23-28,31-40H,19-22H2,1-8H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;4-13,18-20,23-40H,14-17H2,1-3H3;9-13,18-23,25-35H,14-17H2,1-8H3;4-8,10-12,14-16H,9H2,1-3H3;4-8,11-13,15-17H,9-10H2,1-3H3;2-6,8,10-16H,7H2,1H3/t31?,32-,33?,34?,35?,36+,41?,42+,43+,44+,45+,46+,47?,50-,51?,52+;23?,24?,25-,26?,27?,28+,31+,32+,33?,34+,35+,36+,37?,39-,40+;23?,24-,25?,26?,27?,28+,31+,32?,33+,34+,35+,36+,37?,38-,39?,40+;23-,24?,25+,29?,30?,31+,32+,33?,36-,37?,38+;18?,19-,20+,23+,24?,25+,26?,27?,28?,29?,30+,31-,32-,33?,34+,35-;18?,19?,20-,21?,22?,23+,25+,26+,27?,28+,29+,30+,31?,32-,33+;10?,11-,12+,14?,15+,16?;11?,12-,13+,15?,16+;8-,10?,11?,12+,13+,14?/m111111110/s1
InChIKeyKBQJVTCZWYVQLV-KQJNSXTISA-N
XLogP37.54
TPSA861.68 Ų
H-Bond Donors11
H-Bond Acceptors77
Rotatable Bonds78
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005050.22
LogP ≤ 537.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1077

Analyze (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol with MolForge

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Related Compounds

(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
CID 123506585
[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 123875536
(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol
CID 158812936
[(6R,8S,8aS)-6-[(3S,4S,6S)-5-benzoyloxy-6-ethylsulfanyl-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;(3S,4S,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(3S,4R,6R)-6-[(3S,4R,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid;[(4S,5R)-4-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,4S,5S)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 160607215
CID 158234512
CID 158234512
(4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 89349312
(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 89349308
[(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 130360668
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
(4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59979185

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol (CID 159087646) is (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol is CC1C(C)[C@@H]2OC(c3ccccc3)OC[C@@H]2O[C@@H]1O[C@H]1C(C)C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)O[C@H]1COC(=O)c1ccccc1.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O)[C@@H]1C.CC1[C@H](C)OC(COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@H]4COC(c5ccccc5)O[C@H]4C(O)C3O)C(O)C2O)[C@@H]1C.CC1[C@H](C)OC2COC(c3ccccc3)O[C@H]2[C@@H]1C.CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O[C@H]2OC3COC(c4ccccc4)O[C@H]3[C@H](C)C2C)[C@H](C)C1OC(=O)c1ccccc1.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)C(C)C1C.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@H]2COC(c3ccccc3)O[C@H]2C(C)C1C.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1O.
What is the InChIKey of (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is KBQJVTCZWYVQLV-KQJNSXTISA-N. The full InChI is InChI=1S/C52H62O12.C40H58O11.C40H58O10.C38H44O9S.C35H48O13.C33H54O10.C16H22O3.C16H24O3.C14H18O5/c1-31-32(2)44(41(58-36(31)6)28-55-27-37-19-11-7-12-20-37)64-52-47(61-49(54)39-23-15-9-16-24-39)35(5)46(42(60-52)29-56-48(53)38-21-13-8-14-22-38)62-50-34(4)33(3)45-43(59-50)30-57-51(63-45)40-25-17-10-18-26-40;1-23-25(3)35(33(47-28(23)6)21-45-19-29-15-11-9-12-16-29)51-40-37(44-8)27(5)36(32(49-40)20-43-7)50-39-26(4)24(2)34(41)31(48-39)22-46-38(42)30-17-13-10-14-18-30;1-23-24(2)34(32(45-28(23)6)21-43-19-29-15-11-9-12-16-29)50-40-37(42-8)27(5)36(31(47-40)20-41-7)48-38-26(4)25(3)35-33(46-38)22-44-39(49-35)30-17-13-10-14-18-30;1-5-48-38-33(45-35(40)27-17-11-7-12-18-27)25(4)32(30(44-38)21-41-34(39)26-15-9-6-10-16-26)46-36-24(3)23(2)31-29(43-36)22-42-37(47-31)28-19-13-8-14-20-28;1-18-19(2)30(24(43-20(18)3)16-41-15-21-10-6-4-7-11-21)46-34-28(39)26(37)31(23(14-36)44-34)48-35-29(40)27(38)32-25(45-35)17-42-33(47-32)22-12-8-5-9-13-22;1-18-20(3)29(27(39-23(18)6)17-38-15-24-12-10-9-11-13-24)43-33-31(37-8)22(5)30(26(41-33)16-36-7)42-32-21(4)19(2)28(35)25(14-34)40-32;1-10-11(2)15-14(18-12(10)3)9-17-16(19-15)13-7-5-4-6-8-13;1-11-12(2)16(17)15(19-13(11)3)10-18-9-14-7-5-4-6-8-14;1-8-11(15)12(16)13-10(18-8)7-17-14(19-13)9-5-3-2-4-6-9/h7-26,31-36,41-47,50-52H,27-30H2,1-6H3;9-18,23-28,31-37,39-41H,19-22H2,1-8H3;9-18,23-28,31-40H,19-22H2,1-8H3;6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;4-13,18-20,23-40H,14-17H2,1-3H3;9-13,18-23,25-35H,14-17H2,1-8H3;4-8,10-12,14-16H,9H2,1-3H3;4-8,11-13,15-17H,9-10H2,1-3H3;2-6,8,10-16H,7H2,1H3/t31?,32-,33?,34?,35?,36+,41?,42+,43+,44+,45+,46+,47?,50-,51?,52+;23?,24?,25-,26?,27?,28+,31+,32+,33?,34+,35+,36+,37?,39-,40+;23?,24-,25?,26?,27?,28+,31+,32?,33+,34+,35+,36+,37?,38-,39?,40+;23-,24?,25+,29?,30?,31+,32+,33?,36-,37?,38+;18?,19-,20+,23+,24?,25+,26?,27?,28?,29?,30+,31-,32-,33?,34+,35-;18?,19?,20-,21?,22?,23+,25+,26+,27?,28+,29+,30+,31?,32-,33+;10?,11-,12+,14?,15+,16?;11?,12-,13+,15?,16+;8-,10?,11?,12+,13+,14?/m111111110/s1.
What are the key properties of (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol?
(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 5050.22 g/mol, XLogP of 37.54, 78 rotatable bonds, 11 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 159087646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).