(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol

C22H36O3SSi — CID 10549449

IUPAC(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@@H](O)C=C1CCS(=O)c1ccccc1
InChIInChI=1S/C22H36O3SSi/c1-21(2,3)27(5,6)25-17-22(4)14-12-19(23)16-18(22)13-15-26(24)20-10-8-7-9-11-20/h7-11,16,19,23H,12-15,17H2,1-6H3/t19-,22+,26?/m1/s1
InChIKeyZABQXMJFSDZWQX-GCQDHQGHSA-N
MW408.68 g/mol
LogP5.29
Rot. Bonds7

About (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol

(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol (PubChem CID 10549449) has the molecular formula C22H36O3SSi and a molecular weight of 408.68 g/mol. Its IUPAC name is (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
PubChem CID10549449
Molecular FormulaC22H36O3SSi
Molecular Weight408.68 g/mol
Exact Mass408.22
IUPAC Name(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@@H](O)C=C1CCS(=O)c1ccccc1
InChIInChI=1S/C22H36O3SSi/c1-21(2,3)27(5,6)25-17-22(4)14-12-19(23)16-18(22)13-15-26(24)20-10-8-7-9-11-20/h7-11,16,19,23H,12-15,17H2,1-6H3/t19-,22+,26?/m1/s1
InChIKeyZABQXMJFSDZWQX-GCQDHQGHSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2,6-Diethyl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-5-[2-(2-fluorophenyl)sulfanylethyl]cyclohexene-1,3-diol
CID 164038828
(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
(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
[(1S,6S,8aS)-6-[2-(benzenesulfinyl)ethoxy]-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 16723992
(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
CID 134842046
(E,1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134880456
(E,1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134931125
(2R,4S,6Z,8E)-10-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinyldeca-6,8-diene-2,4-diol
CID 135012723
[2-[1,3-Bis(trimethylsilyl)propan-2-ylsulfonyl]phenyl]-phenylmethanol
CID 135019001
(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
(E,1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 11057075

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol?
The IUPAC name of (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol (CID 10549449) is (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)OC[C@]1(C)CC[C@@H](O)C=C1CCS(=O)c1ccccc1.
What is the InChIKey of (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol?
The InChIKey is ZABQXMJFSDZWQX-GCQDHQGHSA-N. The full InChI is InChI=1S/C22H36O3SSi/c1-21(2,3)27(5,6)25-17-22(4)14-12-19(23)16-18(22)13-15-26(24)20-10-8-7-9-11-20/h7-11,16,19,23H,12-15,17H2,1-6H3/t19-,22+,26?/m1/s1.
What are the key properties of (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol?
(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol has a molecular weight of 408.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 10549449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).