(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol

C248H271Cl7O45 — CID 162188053

IUPAC(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CO
InChIInChI=1S/C38H43ClO7.C38H41ClO6.C37H39ClO6.C37H37ClO6.C37H41ClO6.C37H39ClO6.C23H27ClO7.CH4O/c1-4-43-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38(42-3)36(45-24-30-13-9-6-10-14-30)35(27(2)37(25-40,26-41)46-38)44-23-29-11-7-5-8-12-29;1-4-41-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38-36(43-24-30-13-9-6-10-14-30)35(42-23-29-11-7-5-8-12-29)26(2)37(45-38,25-44-38)27(3)40;2*1-3-40-32-17-14-27(15-18-32)20-30-21-31(16-19-33(30)38)37-35(42-23-29-12-8-5-9-13-29)34(41-22-28-10-6-4-7-11-28)26(2)36(24-39,44-37)25-43-37;2*1-4-41-32-18-15-27(16-19-32)21-30-22-31(17-20-33(30)38)37(40-3)36(43-25-29-13-9-6-10-14-29)35(26(2)34(23-39)44-37)42-24-28-11-7-5-8-12-28;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-2/h5-20,22,27,35-36,40-41H,4,21,23-26H2,1-3H3;5-20,22,26-27,35-36,40H,4,21,23-25H2,1-3H3;4-19,21,26,34-35,39H,3,20,22-25H2,1-2H3;4-19,21,24,26,34-35H,3,20,22-23,25H2,1-2H3;5-20,22,26,34-36,39H,4,21,23-25H2,1-3H3;5-20,22-23,26,34-36H,4,21,24-25H2,1-3H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;2H,1H3/t27-,35-,36+,38-;26-,27+,35-,36+,37-,38-;2*26-,34-,35+,36-,37-;2*26-,34-,35+,36-,37+;13-,19+,20+,21-,22-,23+;/m0000111./s1
InChIKeyZPXPCTWLMFUVKI-QPYNYNTLSA-N
MW4220.02 g/mol
LogP44.74
Rot. Bonds82

About (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol

(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol (PubChem CID 162188053) has the molecular formula C248H271Cl7O45 and a molecular weight of 4220.02 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol
PubChem CID162188053
Molecular FormulaC248H271Cl7O45
Molecular Weight4220.02 g/mol
Exact Mass4213.67
IUPAC Name(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CO
InChIInChI=1S/C38H43ClO7.C38H41ClO6.C37H39ClO6.C37H37ClO6.C37H41ClO6.C37H39ClO6.C23H27ClO7.CH4O/c1-4-43-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38(42-3)36(45-24-30-13-9-6-10-14-30)35(27(2)37(25-40,26-41)46-38)44-23-29-11-7-5-8-12-29;1-4-41-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38-36(43-24-30-13-9-6-10-14-30)35(42-23-29-11-7-5-8-12-29)26(2)37(45-38,25-44-38)27(3)40;2*1-3-40-32-17-14-27(15-18-32)20-30-21-31(16-19-33(30)38)37-35(42-23-29-12-8-5-9-13-29)34(41-22-28-10-6-4-7-11-28)26(2)36(24-39,44-37)25-43-37;2*1-4-41-32-18-15-27(16-19-32)21-30-22-31(17-20-33(30)38)37(40-3)36(43-25-29-13-9-6-10-14-29)35(26(2)34(23-39)44-37)42-24-28-11-7-5-8-12-28;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-2/h5-20,22,27,35-36,40-41H,4,21,23-26H2,1-3H3;5-20,22,26-27,35-36,40H,4,21,23-25H2,1-3H3;4-19,21,26,34-35,39H,3,20,22-25H2,1-2H3;4-19,21,24,26,34-35H,3,20,22-23,25H2,1-2H3;5-20,22,26,34-36,39H,4,21,23-25H2,1-3H3;5-20,22-23,26,34-36H,4,21,24-25H2,1-3H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;2H,1H3/t27-,35-,36+,38-;26-,27+,35-,36+,37-,38-;2*26-,34-,35+,36-,37-;2*26-,34-,35+,36-,37+;13-,19+,20+,21-,22-,23+;/m0000111./s1
InChIKeyZPXPCTWLMFUVKI-QPYNYNTLSA-N
XLogP44.74
TPSA541.03 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds82
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004220.02
LogP ≤ 544.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Analyze (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1S)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 144812998
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 160746708
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde;[(3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol;[(1R,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 158016759
2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
CID 118377944
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
[(1S,2S,3S,4R,5R)-5-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 121281841
[(2S,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 59226806
(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118752988
[(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-formyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 144798098
[(2R,3S)-5-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 68547337
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 122451109

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol?
The IUPAC name of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol (CID 162188053) is (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol.
What is the SMILES notation for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol?
The canonical SMILES for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol is CCOc1ccc(Cc2cc([C@]3(OC)OC(CO)(CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](C=O)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]34OC[C@]([C@@H](C)O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.CO.
What is the InChIKey of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol?
The InChIKey is ZPXPCTWLMFUVKI-QPYNYNTLSA-N. The full InChI is InChI=1S/C38H43ClO7.C38H41ClO6.C37H39ClO6.C37H37ClO6.C37H41ClO6.C37H39ClO6.C23H27ClO7.CH4O/c1-4-43-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38(42-3)36(45-24-30-13-9-6-10-14-30)35(27(2)37(25-40,26-41)46-38)44-23-29-11-7-5-8-12-29;1-4-41-33-18-15-28(16-19-33)21-31-22-32(17-20-34(31)39)38-36(43-24-30-13-9-6-10-14-30)35(42-23-29-11-7-5-8-12-29)26(2)37(45-38,25-44-38)27(3)40;2*1-3-40-32-17-14-27(15-18-32)20-30-21-31(16-19-33(30)38)37-35(42-23-29-12-8-5-9-13-29)34(41-22-28-10-6-4-7-11-28)26(2)36(24-39,44-37)25-43-37;2*1-4-41-32-18-15-27(16-19-32)21-30-22-31(17-20-33(30)38)37(40-3)36(43-25-29-13-9-6-10-14-29)35(26(2)34(23-39)44-37)42-24-28-11-7-5-8-12-28;1-3-29-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23-21(28)19(26)20(27)22(31-23,12-30-23)13(2)25;1-2/h5-20,22,27,35-36,40-41H,4,21,23-26H2,1-3H3;5-20,22,26-27,35-36,40H,4,21,23-25H2,1-3H3;4-19,21,26,34-35,39H,3,20,22-25H2,1-2H3;4-19,21,24,26,34-35H,3,20,22-23,25H2,1-2H3;5-20,22,26,34-36,39H,4,21,23-25H2,1-3H3;5-20,22-23,26,34-36H,4,21,24-25H2,1-3H3;4-9,11,13,19-21,25-28H,3,10,12H2,1-2H3;2H,1H3/t27-,35-,36+,38-;26-,27+,35-,36+,37-,38-;2*26-,34-,35+,36-,37-;2*26-,34-,35+,36-,37+;13-,19+,20+,21-,22-,23+;/m0000111./s1.
What are the key properties of (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol?
(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol has a molecular weight of 4220.02 g/mol, XLogP of 44.74, 82 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-[(1R)-1-hydroxyethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;(1R)-1-[(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol;[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol;methanol is sourced from PubChem (CID 162188053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).