(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one

C31H58O6SSi2 — CID 11479054

IUPAC(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O6SSi2/c1-24(36-39(10,11)29(2,3)4)27(37-40(12,13)30(5,6)7)22-25(32)18-17-21-28(33)31(8,9)23-38(34,35)26-19-15-14-16-20-26/h14-16,19-20,24-25,27,32H,17-18,21-23H2,1-13H3/t24-,25+,27-/m1/s1
InChIKeyAQIOSMJKFIYNMG-CMTIAEDTSA-N
MW615.04 g/mol
LogP7.78
Rot. Bonds15

About (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one

(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one (PubChem CID 11479054) has the molecular formula C31H58O6SSi2 and a molecular weight of 615.04 g/mol. Its IUPAC name is (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one.

Molecular Properties

Compound Name(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
PubChem CID11479054
Molecular FormulaC31H58O6SSi2
Molecular Weight615.04 g/mol
Exact Mass614.35
IUPAC Name(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O6SSi2/c1-24(36-39(10,11)29(2,3)4)27(37-40(12,13)30(5,6)7)22-25(32)18-17-21-28(33)31(8,9)23-38(34,35)26-19-15-14-16-20-26/h14-16,19-20,24-25,27,32H,17-18,21-23H2,1-13H3/t24-,25+,27-/m1/s1
InChIKeyAQIOSMJKFIYNMG-CMTIAEDTSA-N
XLogP7.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 134878945
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
CID 10552185
(4S,7R,8S,9S)-11-(benzenesulfonyl)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethylundec-1-en-6-one
CID 10817730
(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
CID 10974014
(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 11212482
1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one
CID 11339323
6-(Benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-2-hydroxytetradecan-5-one
CID 11504246
4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604590
2-(Benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one
CID 71414413

Frequently Asked Questions

What is the IUPAC name of (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one?
The IUPAC name of (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one (CID 11479054) is (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one.
What is the SMILES notation for (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one?
The canonical SMILES for (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one?
The InChIKey is AQIOSMJKFIYNMG-CMTIAEDTSA-N. The full InChI is InChI=1S/C31H58O6SSi2/c1-24(36-39(10,11)29(2,3)4)27(37-40(12,13)30(5,6)7)22-25(32)18-17-21-28(33)31(8,9)23-38(34,35)26-19-15-14-16-20-26/h14-16,19-20,24-25,27,32H,17-18,21-23H2,1-13H3/t24-,25+,27-/m1/s1.
What are the key properties of (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one?
(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one has a molecular weight of 615.04 g/mol, XLogP of 7.78, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one is sourced from PubChem (CID 11479054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).