(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol

C35H46O4SSi — CID 11467431

IUPAC(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CCCC(C)(C)[C@@H]1C(C(O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H46O4SSi/c1-26-18-17-25-35(6,7)31(26)33(40(37,38)28-19-11-8-12-20-28)32(36)27(2)39-41(34(3,4)5,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,18-24,27,31-33,36H,17,25H2,1-7H3/t27-,31-,32?,33?/m0/s1
InChIKeyPAQJSWIAVQRISW-IQHQDNLQSA-N
MW590.90 g/mol
LogP6.54
Rot. Bonds9

About (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol

(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (PubChem CID 11467431) has the molecular formula C35H46O4SSi and a molecular weight of 590.90 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
PubChem CID11467431
Molecular FormulaC35H46O4SSi
Molecular Weight590.90 g/mol
Exact Mass590.29
IUPAC Name(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CCCC(C)(C)[C@@H]1C(C(O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H46O4SSi/c1-26-18-17-25-35(6,7)31(26)33(40(37,38)28-19-11-8-12-20-28)32(36)27(2)39-41(34(3,4)5,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,18-24,27,31-33,36H,17,25H2,1-7H3/t27-,31-,32?,33?/m0/s1
InChIKeyPAQJSWIAVQRISW-IQHQDNLQSA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(Benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
3-(Benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
CID 163722301
(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
CID 10814952
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
(1R,2S,5S)-1-(benzenesulfinylmethyl)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dimethylcyclohex-3-en-1-ol
CID 11285501
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 155934912
(4S,5R,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-ol
CID 11060415
(1S,3S,4S,6S)-1-[4-(benzenesulfonyl)but-1-en-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexane-1,3-diol
CID 13945636
[1R,3aR,4S,7aR]-5(R,S)-Benzenesulfonyl-6(R)-[4-(tert-butyl-dimethyl-silanyloxy)-7a methyl-octahydro-inden-1-yl]-2,10-dimethyl-10-trimethylsilanyloxy-undecane-2,3(R)-diol
CID 11320055

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The IUPAC name of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (CID 11467431) is (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is CC1=CCCC(C)(C)[C@@H]1C(C(O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The InChIKey is PAQJSWIAVQRISW-IQHQDNLQSA-N. The full InChI is InChI=1S/C35H46O4SSi/c1-26-18-17-25-35(6,7)31(26)33(40(37,38)28-19-11-8-12-20-28)32(36)27(2)39-41(34(3,4)5,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,18-24,27,31-33,36H,17,25H2,1-7H3/t27-,31-,32?,33?/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
(3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol has a molecular weight of 590.90 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is sourced from PubChem (CID 11467431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).