4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol

C25H42O4SSi — CID 11784586

IUPAC4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C(CC(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H42O4SSi/c1-18-15-16-22(29-31(8,9)24(3,4)5)25(6,7)23(18)21(17-19(2)26)30(27,28)20-13-11-10-12-14-20/h10-15,19,21-23,26H,16-17H2,1-9H3/t19?,21?,22-,23-/m0/s1
InChIKeyNKQNWRATFMEBSW-VZKWCCSDSA-N
MW466.76 g/mol
LogP5.98
Rot. Bonds7

About 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol

4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (PubChem CID 11784586) has the molecular formula C25H42O4SSi and a molecular weight of 466.76 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
PubChem CID11784586
Molecular FormulaC25H42O4SSi
Molecular Weight466.76 g/mol
Exact Mass466.26
IUPAC Name4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C(CC(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H42O4SSi/c1-18-15-16-22(29-31(8,9)24(3,4)5)25(6,7)23(18)21(17-19(2)26)30(27,28)20-13-11-10-12-14-20/h10-15,19,21-23,26H,16-17H2,1-9H3/t19?,21?,22-,23-/m0/s1
InChIKeyNKQNWRATFMEBSW-VZKWCCSDSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 55.98
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

(2R,3S,6E)-5-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-3-ol
CID 14704706
4-(1-Methyl-4-(phenylsulfonyl)-2-cyclohexen-1-yl)-1-butanol
CID 390940
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
CID 57128527
[4-[1-(Benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549449
(1S,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
CID 10549450
(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
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
(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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The IUPAC name of 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (CID 11784586) is 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The canonical SMILES for 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is CC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C(CC(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The InChIKey is NKQNWRATFMEBSW-VZKWCCSDSA-N. The full InChI is InChI=1S/C25H42O4SSi/c1-18-15-16-22(29-31(8,9)24(3,4)5)25(6,7)23(18)21(17-19(2)26)30(27,28)20-13-11-10-12-14-20/h10-15,19,21-23,26H,16-17H2,1-9H3/t19?,21?,22-,23-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol has a molecular weight of 466.76 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is sourced from PubChem (CID 11784586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).