(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one

C45H78O9SSi3 — CID 139249860

IUPAC(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
SMILESCOc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c3ccccc3)O2)cc1
InChIInChI=1S/C45H78O9SSi3/c1-32(52-56(14,15)42(2,3)4)37(53-57(16,17)43(5,6)7)29-35-30-38(51-41(50-35)33-25-27-34(49-13)28-26-33)39(54-58(18,19)44(8,9)10)40(46)45(11,12)31-55(47,48)36-23-21-20-22-24-36/h20-28,32,35,37-39,41H,29-31H2,1-19H3/t32-,35-,37-,38-,39+,41-/m1/s1
InChIKeyYKFIOZLEOOQDPK-WURTYJQZSA-N
MW879.43 g/mol
LogP11.52
Rot. Bonds17

About (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one

(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one (PubChem CID 139249860) has the molecular formula C45H78O9SSi3 and a molecular weight of 879.43 g/mol. Its IUPAC name is (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
PubChem CID139249860
Molecular FormulaC45H78O9SSi3
Molecular Weight879.43 g/mol
Exact Mass878.47
IUPAC Name(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
SMILESCOc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c3ccccc3)O2)cc1
InChIInChI=1S/C45H78O9SSi3/c1-32(52-56(14,15)42(2,3)4)37(53-57(16,17)43(5,6)7)29-35-30-38(51-41(50-35)33-25-27-34(49-13)28-26-33)39(54-58(18,19)44(8,9)10)40(46)45(11,12)31-55(47,48)36-23-21-20-22-24-36/h20-28,32,35,37-39,41H,29-31H2,1-19H3/t32-,35-,37-,38-,39+,41-/m1/s1
InChIKeyYKFIOZLEOOQDPK-WURTYJQZSA-N
XLogP11.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.43
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

(2S)-2-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 139249855
(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 10875774
(E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-en-1-ol
CID 101410967
[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
CID 72711455
(1S,2R)-2-(benzenesulfonylmethyl)-1-(4-methoxyphenyl)-2-methylbut-3-en-1-ol
CID 102177081
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968
tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
[(2E,4S,5S,7S,8Z,10S,11R,12S,14S,15E,18R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-18-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,10,12,14-tetramethyl-17-oxononadeca-2,8,15-trienyl] trifluoromethanesulfonate
CID 102325043
ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
CID 72711005
tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
CID 11250924
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
2-[(2S,4S,6S)-6-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 25111300

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one?
The IUPAC name of (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one (CID 139249860) is (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one is COc1ccc([C@@H]2O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c3ccccc3)O2)cc1.
What is the InChIKey of (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one?
The InChIKey is YKFIOZLEOOQDPK-WURTYJQZSA-N. The full InChI is InChI=1S/C45H78O9SSi3/c1-32(52-56(14,15)42(2,3)4)37(53-57(16,17)43(5,6)7)29-35-30-38(51-41(50-35)33-25-27-34(49-13)28-26-33)39(54-58(18,19)44(8,9)10)40(46)45(11,12)31-55(47,48)36-23-21-20-22-24-36/h20-28,32,35,37-39,41H,29-31H2,1-19H3/t32-,35-,37-,38-,39+,41-/m1/s1.
What are the key properties of (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one?
(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one has a molecular weight of 879.43 g/mol, XLogP of 11.52, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 139249860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).