(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

C119H156O33S — CID 123506585

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;[(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

(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 (PubChem CID 123506585) has the molecular formula C119H156O33S and a molecular weight of 2146.59 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;[(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.

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;[(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
• PubChem CID: 123506585
• Molecular Formula: C119H156O33S
• Molecular Weight: 2146.59 g/mol
• Exact Mass: 2145.02
• 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;[(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
• SMILES: 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.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1O
• InChI: InChI=1S/C38H44O9S.C35H48O13.C16H22O3.C16H24O3.C14H18O5/c1-5-48-38-33(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;1-10-11(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/h6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;4-13,18-20,23-40H,14-17H2,1-3H3;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/t23-,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-;10?,11-,12+,14?,15+,16?;11?,12-,13+,15?,16+;8-,10?,11?,12+,13+,14?/m11110/s1
• InChIKey: ZYPAEZSVFDJBTJ-MKZJOLGASA-N
• XLogP: 14.11
• TPSA: 408.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.59
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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;[(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?

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;[(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) 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;[(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.

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;[(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?

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;[(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 is 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.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;[(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?

The InChIKey is ZYPAEZSVFDJBTJ-MKZJOLGASA-N. The full InChI is InChI=1S/C38H44O9S.C35H48O13.C16H22O3.C16H24O3.C14H18O5/c1-5-48-38-33(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;1-10-11(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/h6-20,23-25,29-33,36-38H,5,21-22H2,1-4H3;4-13,18-20,23-40H,14-17H2,1-3H3;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/t23-,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-;10?,11-,12+,14?,15+,16?;11?,12-,13+,15?,16+;8-,10?,11?,12+,13+,14?/m11110/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;[(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?

(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 has a molecular weight of 2146.59 g/mol, XLogP of 14.11, 26 rotatable bonds, 8 hydrogen bond donors, and 34 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;[(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 is sourced from PubChem (CID 123506585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).