(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C203H247Cl6N23O48 — CID 165035383

IUPAC(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C.CC1(C)O[C@@H]2C(O)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(CO)[C@@H]2O1.CC1(C)O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2O1.COC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.C[C@H]1C(COCc2ccccc2)O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCc2ccccc2)[C@H]1O.[H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[N-]=[N+]=NCCc1ccc(O)cc1.[N-]=[N+]=NCCc1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)cc1
InChIInChI=1S/C45H51N3O10.C31H35N3O6.C29H33N3O5.C28H31N3O6.C20H27N3O6.C17H23N3O6.C13H20Cl3NO4.C12H18Cl3NO4.C8H9N3O/c1-29-30(2)40(56-42(49)35-18-12-7-13-19-35)44(58-39(29)43(50)51-4)57-38-31(3)37(28-52-26-33-14-8-5-9-15-33)55-45(41(38)53-27-34-16-10-6-11-17-34)54-36-22-20-32(21-23-36)24-25-47-48-46;1-31(2)39-27-26(21-35-19-23-9-5-3-6-10-23)38-30(37-25-15-13-22(14-16-25)17-18-33-34-32)29(28(27)40-31)36-20-24-11-7-4-8-12-24;1-21-26(20-34-18-23-8-4-2-5-9-23)37-29(28(27(21)33)35-19-24-10-6-3-7-11-24)36-25-14-12-22(13-15-25)16-17-31-32-30;29-31-30-16-15-20-11-13-23(14-12-20)36-28-27(35-18-22-9-5-2-6-10-22)26(33)25(32)24(37-28)19-34-17-21-7-3-1-4-8-21;1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21;1-17(2)25-14-12(9-21)24-16(13(22)15(14)26-17)23-11-5-3-10(4-6-11)7-8-19-20-18;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16;1-5-6(2)8(9(17)18-4)19-10(7(5)3)20-11(16)12(13,14)15;9-11-10-6-5-7-1-3-8(12)4-2-7/h5-23,29-31,37-41,44-45H,24-28H2,1-4H3;3-16,26-30H,17-21H2,1-2H3;2-15,21,26-29,33H,16-20H2,1H3;1-14,24-28,32-33H,15-19H2;5-8,12-13,18-20H,9-11H2,1-4H3;3-6,12-16,21-22H,7-9H2,1-2H3;6-8,10-11,17H,5H2,1-4H3;5-8,10,16H,1-4H3;1-4,12H,5-6H2/b;;;;;;17-12+;16-11+;/t29-,30-,31-,37?,38-,39?,40?,41?,44+,45+;26?,27-,28-,29?,30+;21-,26?,27-,28?,29+;24?,25-,26-,27?,28+;12-,13+,18?,19?,20-;12?,13?,14-,15+,16+;6-,7+,8?,10?,11+;5-,6-,7?,8?,10+;/m00001000./s1
InChIKeyNHNBATZAKQSNCH-IVPBVDHLSA-N
MW3990.04 g/mol
LogP37.31
Rot. Bonds75

About (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 165035383) has the molecular formula C203H247Cl6N23O48 and a molecular weight of 3990.04 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID165035383
Molecular FormulaC203H247Cl6N23O48
Molecular Weight3990.04 g/mol
Exact Mass3984.57
IUPAC Name(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C.CC1(C)O[C@@H]2C(O)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(CO)[C@@H]2O1.CC1(C)O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2O1.COC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.C[C@H]1C(COCc2ccccc2)O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCc2ccccc2)[C@H]1O.[H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[N-]=[N+]=NCCc1ccc(O)cc1.[N-]=[N+]=NCCc1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)cc1
InChIInChI=1S/C45H51N3O10.C31H35N3O6.C29H33N3O5.C28H31N3O6.C20H27N3O6.C17H23N3O6.C13H20Cl3NO4.C12H18Cl3NO4.C8H9N3O/c1-29-30(2)40(56-42(49)35-18-12-7-13-19-35)44(58-39(29)43(50)51-4)57-38-31(3)37(28-52-26-33-14-8-5-9-15-33)55-45(41(38)53-27-34-16-10-6-11-17-34)54-36-22-20-32(21-23-36)24-25-47-48-46;1-31(2)39-27-26(21-35-19-23-9-5-3-6-10-23)38-30(37-25-15-13-22(14-16-25)17-18-33-34-32)29(28(27)40-31)36-20-24-11-7-4-8-12-24;1-21-26(20-34-18-23-8-4-2-5-9-23)37-29(28(27(21)33)35-19-24-10-6-3-7-11-24)36-25-14-12-22(13-15-25)16-17-31-32-30;29-31-30-16-15-20-11-13-23(14-12-20)36-28-27(35-18-22-9-5-2-6-10-22)26(33)25(32)24(37-28)19-34-17-21-7-3-1-4-8-21;1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21;1-17(2)25-14-12(9-21)24-16(13(22)15(14)26-17)23-11-5-3-10(4-6-11)7-8-19-20-18;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16;1-5-6(2)8(9(17)18-4)19-10(7(5)3)20-11(16)12(13,14)15;9-11-10-6-5-7-1-3-8(12)4-2-7/h5-23,29-31,37-41,44-45H,24-28H2,1-4H3;3-16,26-30H,17-21H2,1-2H3;2-15,21,26-29,33H,16-20H2,1H3;1-14,24-28,32-33H,15-19H2;5-8,12-13,18-20H,9-11H2,1-4H3;3-6,12-16,21-22H,7-9H2,1-2H3;6-8,10-11,17H,5H2,1-4H3;5-8,10,16H,1-4H3;1-4,12H,5-6H2/b;;;;;;17-12+;16-11+;/t29-,30-,31-,37?,38-,39?,40?,41?,44+,45+;26?,27-,28-,29?,30+;21-,26?,27-,28?,29+;24?,25-,26-,27?,28+;12-,13+,18?,19?,20-;12?,13?,14-,15+,16+;6-,7+,8?,10?,11+;5-,6-,7?,8?,10+;/m00001000./s1
InChIKeyNHNBATZAKQSNCH-IVPBVDHLSA-N
XLogP37.31
TPSA945.10 Ų
H-Bond Donors8
H-Bond Acceptors57
Rotatable Bonds75
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003990.04
LogP ≤ 537.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1057

Analyze (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate
CID 126497823
(3S,4R,6S)-6-[(3S,4R,6R)-6-azido-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol;(3S,4R,6R)-6-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-ol;[(3S,4S,6S)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 159392770
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 163840108
[5-azido-3,4-dimethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;benzyl (2R,3S,6R)-3-[(2R,5S,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-4,5-dimethoxy-6-[(3R,4R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 161032977
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 118374884
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-ethyl-4,5-dimethoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 102377927
[(3S,4S,6R)-6-[(3S,4R,6R)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 147830955
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101213530
benzyl (2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 101219161

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 165035383) is (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OC(C)=O)[C@@H](C)[C@H]1C.CC1(C)O[C@@H]2C(O)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(CO)[C@@H]2O1.CC1(C)O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2O1.COC(=O)C1O[C@@H](O[C@@H]2C(OCc3ccccc3)[C@H](Oc3ccc(CCN=[N+]=[N-])cc3)OC(COCc3ccccc3)[C@@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.C[C@H]1C(COCc2ccccc2)O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCc2ccccc2)[C@H]1O.[H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.[N-]=[N+]=NCCc1ccc(O)cc1.[N-]=[N+]=NCCc1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O)C2OCc2ccccc2)cc1.
What is the InChIKey of (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is NHNBATZAKQSNCH-IVPBVDHLSA-N. The full InChI is InChI=1S/C45H51N3O10.C31H35N3O6.C29H33N3O5.C28H31N3O6.C20H27N3O6.C17H23N3O6.C13H20Cl3NO4.C12H18Cl3NO4.C8H9N3O/c1-29-30(2)40(56-42(49)35-18-12-7-13-19-35)44(58-39(29)43(50)51-4)57-38-31(3)37(28-52-26-33-14-8-5-9-15-33)55-45(41(38)53-27-34-16-10-6-11-17-34)54-36-22-20-32(21-23-36)24-25-47-48-46;1-31(2)39-27-26(21-35-19-23-9-5-3-6-10-23)38-30(37-25-15-13-22(14-16-25)17-18-33-34-32)29(28(27)40-31)36-20-24-11-7-4-8-12-24;1-21-26(20-34-18-23-8-4-2-5-9-23)37-29(28(27(21)33)35-19-24-10-6-3-7-11-24)36-25-14-12-22(13-15-25)16-17-31-32-30;29-31-30-16-15-20-11-13-23(14-12-20)36-28-27(35-18-22-9-5-2-6-10-22)26(33)25(32)24(37-28)19-34-17-21-7-3-1-4-8-21;1-12-13(2)19(27-15(4)25)20(29-18(12)11-26-14(3)24)28-17-7-5-16(6-8-17)9-10-22-23-21;1-17(2)25-14-12(9-21)24-16(13(22)15(14)26-17)23-11-5-3-10(4-6-11)7-8-19-20-18;1-6-7(2)10(5-19-9(4)18)20-11(8(6)3)21-12(17)13(14,15)16;1-5-6(2)8(9(17)18-4)19-10(7(5)3)20-11(16)12(13,14)15;9-11-10-6-5-7-1-3-8(12)4-2-7/h5-23,29-31,37-41,44-45H,24-28H2,1-4H3;3-16,26-30H,17-21H2,1-2H3;2-15,21,26-29,33H,16-20H2,1H3;1-14,24-28,32-33H,15-19H2;5-8,12-13,18-20H,9-11H2,1-4H3;3-6,12-16,21-22H,7-9H2,1-2H3;6-8,10-11,17H,5H2,1-4H3;5-8,10,16H,1-4H3;1-4,12H,5-6H2/b;;;;;;17-12+;16-11+;/t29-,30-,31-,37?,38-,39?,40?,41?,44+,45+;26?,27-,28-,29?,30+;21-,26?,27-,28?,29+;24?,25-,26-,27?,28+;12-,13+,18?,19?,20-;12?,13?,14-,15+,16+;6-,7+,8?,10?,11+;5-,6-,7?,8?,10+;/m00001000./s1.
What are the key properties of (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
(3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 3990.04 g/mol, XLogP of 37.31, 75 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-[4-(2-azidoethyl)phenoxy]-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(3aS,6S,7aR)-6-[4-(2-azidoethyl)phenoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;4-(2-azidoethyl)phenol;(2S,4S,5R)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol;(3R,4S,6S)-6-[4-(2-azidoethyl)phenoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol;methyl (3S,4S,6R)-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-benzoyloxy-3,4-dimethyloxane-2-carboxylate;methyl (3S,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate;[(3R,4S,6R)-3,4,5-trimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 165035383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).