(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one

C47H64O9SSi — CID 101259748

IUPAC(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc3ccccc3)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C47H64O9SSi/c1-33(48)26-44-43(53-30-37-20-14-10-15-21-37)28-45-46(56-44)38(32-57(50,51)40-22-16-11-17-23-40)24-25-42(55-45)35(3)34(2)41(49)27-39(31-54-58(7,8)47(4,5)6)52-29-36-18-12-9-13-19-36/h9-25,34-35,38-39,42-46H,26-32H2,1-8H3/t34-,35-,38+,39-,42-,43+,44-,45-,46+/m0/s1
InChIKeyRDEOECPIUDABLL-ZRTCSOHVSA-N
MW833.17 g/mol
LogP8.96
Rot. Bonds19

About (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one

(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one (PubChem CID 101259748) has the molecular formula C47H64O9SSi and a molecular weight of 833.17 g/mol. Its IUPAC name is (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one.

Molecular Properties

Compound Name(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
PubChem CID101259748
Molecular FormulaC47H64O9SSi
Molecular Weight833.17 g/mol
Exact Mass832.40
IUPAC Name(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc3ccccc3)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C47H64O9SSi/c1-33(48)26-44-43(53-30-37-20-14-10-15-21-37)28-45-46(56-44)38(32-57(50,51)40-22-16-11-17-23-40)24-25-42(55-45)35(3)34(2)41(49)27-39(31-54-58(7,8)47(4,5)6)52-29-36-18-12-9-13-19-36/h9-25,34-35,38-39,42-46H,26-32H2,1-8H3/t34-,35-,38+,39-,42-,43+,44-,45-,46+/m0/s1
InChIKeyRDEOECPIUDABLL-ZRTCSOHVSA-N
XLogP8.96
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.17
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one with MolForge

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Related Compounds

(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262211
1-(benzenesulfonyl)-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-1-[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-prop-2-enyloxolan-3-yl]propan-2-one
CID 134852543
tert-butyl (4R,5R,6S,7S,10S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
CID 134877868
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3R,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
CID 134924843
[(4S,5S,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-phenylmethoxybutyl)oxan-2-yl]-[(2R,3S,4S)-3-methyl-4-triethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]methanone
CID 11051028
(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one
CID 11062095
1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one
CID 11170439
(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 11228300
(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 11366365

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?
The IUPAC name of (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one (CID 101259748) is (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one.
What is the SMILES notation for (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?
The canonical SMILES for (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one is CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)C=C[C@@H]([C@@H](C)[C@H](C)C(=O)C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc3ccccc3)O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?
The InChIKey is RDEOECPIUDABLL-ZRTCSOHVSA-N. The full InChI is InChI=1S/C47H64O9SSi/c1-33(48)26-44-43(53-30-37-20-14-10-15-21-37)28-45-46(56-44)38(32-57(50,51)40-22-16-11-17-23-40)24-25-42(55-45)35(3)34(2)41(49)27-39(31-54-58(7,8)47(4,5)6)52-29-36-18-12-9-13-19-36/h9-25,34-35,38-39,42-46H,26-32H2,1-8H3/t34-,35-,38+,39-,42-,43+,44-,45-,46+/m0/s1.
What are the key properties of (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one?
(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one has a molecular weight of 833.17 g/mol, XLogP of 8.96, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one is sourced from PubChem (CID 101259748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).