(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

C59H68O9Si — CID 24895434

IUPAC(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESCOc1ccc(CO[C@@H](/C=C/[C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3CC[C@H]2O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C59H68O9Si/c1-59(2,3)69(50-26-16-8-17-27-50,51-28-18-9-19-29-51)66-42-49(63-39-47-30-32-48(61-4)33-31-47)34-36-53-52(60)35-37-54-57(68-53)58(65-41-46-24-14-7-15-25-46)56(64-40-45-22-12-6-13-23-45)55(67-54)43-62-38-44-20-10-5-11-21-44/h5-34,36,49,52-58,60H,35,37-43H2,1-4H3/b36-34+/t49-,52+,53-,54-,55+,56+,57-,58-/m0/s1
InChIKeyYXCDUYXCWZNMLV-HMDCNOPDSA-N
MW949.27 g/mol
LogP9.78
Rot. Bonds21

About (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol

(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (PubChem CID 24895434) has the molecular formula C59H68O9Si and a molecular weight of 949.27 g/mol. Its IUPAC name is (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.

Molecular Properties

Compound Name(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
PubChem CID24895434
Molecular FormulaC59H68O9Si
Molecular Weight949.27 g/mol
Exact Mass948.46
IUPAC Name(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
SMILESCOc1ccc(CO[C@@H](/C=C/[C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3CC[C@H]2O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C59H68O9Si/c1-59(2,3)69(50-26-16-8-17-27-50,51-28-18-9-19-29-51)66-42-49(63-39-47-30-32-48(61-4)33-31-47)34-36-53-52(60)35-37-54-57(68-53)58(65-41-46-24-14-7-15-25-46)56(64-40-45-22-12-6-13-23-45)55(67-54)43-62-38-44-20-10-5-11-21-44/h5-34,36,49,52-58,60H,35,37-43H2,1-4H3/b36-34+/t49-,52+,53-,54-,55+,56+,57-,58-/m0/s1
InChIKeyYXCDUYXCWZNMLV-HMDCNOPDSA-N
XLogP9.78
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.27
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11251211
[(4S,4aR,6R,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 102212666
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
(2S,4R,5R)-2-[(3R,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89005943
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 59583834
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11802442
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The IUPAC name of (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol (CID 24895434) is (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol.
What is the SMILES notation for (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The canonical SMILES for (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is COc1ccc(CO[C@@H](/C=C/[C@@H]2O[C@@H]3[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@H]3CC[C@H]2O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
The InChIKey is YXCDUYXCWZNMLV-HMDCNOPDSA-N. The full InChI is InChI=1S/C59H68O9Si/c1-59(2,3)69(50-26-16-8-17-27-50,51-28-18-9-19-29-51)66-42-49(63-39-47-30-32-48(61-4)33-31-47)34-36-53-52(60)35-37-54-57(68-53)58(65-41-46-24-14-7-15-25-46)56(64-40-45-22-12-6-13-23-45)55(67-54)43-62-38-44-20-10-5-11-21-44/h5-34,36,49,52-58,60H,35,37-43H2,1-4H3/b36-34+/t49-,52+,53-,54-,55+,56+,57-,58-/m0/s1.
What are the key properties of (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol?
(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol has a molecular weight of 949.27 g/mol, XLogP of 9.78, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol is sourced from PubChem (CID 24895434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).