(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol

C27H34O5S2 — CID 134955826

IUPAC(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C27H34O5S2/c1-5-22-19-27(33(29,30)23-14-8-6-9-15-23,34(31,32)24-16-10-7-11-17-24)20-25(22)26(4,28)18-12-13-21(2)3/h5-11,13-17,22,25,28H,1,12,18-20H2,2-4H3/t22-,25-,26-/m1/s1
InChIKeyKUTKBVYCVDWPBU-DNRSQYFGSA-N
MW502.70 g/mol
LogP5.34
Rot. Bonds9

About (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol

(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol (PubChem CID 134955826) has the molecular formula C27H34O5S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol.

Molecular Properties

Compound Name(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol
PubChem CID134955826
Molecular FormulaC27H34O5S2
Molecular Weight502.70 g/mol
Exact Mass502.18
IUPAC Name(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C27H34O5S2/c1-5-22-19-27(33(29,30)23-14-8-6-9-15-23,34(31,32)24-16-10-7-11-17-24)20-25(22)26(4,28)18-12-13-21(2)3/h5-11,13-17,22,25,28H,1,12,18-20H2,2-4H3/t22-,25-,26-/m1/s1
InChIKeyKUTKBVYCVDWPBU-DNRSQYFGSA-N
XLogP5.34
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
CID 134981790
[(Z)-[4,4-bis(benzenesulfonyl)-2-(2-methoxypropan-2-yl)cyclopentylidene]methyl]benzene
CID 11295187
[1-(Benzenesulfonyl)-3-(2-methoxypropan-2-yl)-4-methylidenecyclopentyl]sulfonylbenzene
CID 11384998
3-(Benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol
CID 13140603
3-(Benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol
CID 13140604
1-[Benzenesulfonyl(phenylsulfanyl)methyl]-2-methylcyclohexan-1-ol
CID 13803250
[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-prop-1-en-2-ylcyclopentyl]sulfonylbenzene
CID 24814306
[4,4-Bis(benzenesulfonyl)-2-methylcyclopentyl]methanol
CID 45101684
3-(Benzenesulfonyl)-3-methyl-1-(2-phenylethyl)cyclobutan-1-ol
CID 71411129
(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene
CID 101471600
[(Z)-[(2S)-4,4-bis(benzenesulfonyl)-2-(2-methoxypropan-2-yl)cyclopentylidene]methyl]benzene
CID 101579569

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol?
The IUPAC name of (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol (CID 134955826) is (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol.
What is the SMILES notation for (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol?
The canonical SMILES for (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol is C=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1[C@](C)(O)CCC=C(C)C.
What is the InChIKey of (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol?
The InChIKey is KUTKBVYCVDWPBU-DNRSQYFGSA-N. The full InChI is InChI=1S/C27H34O5S2/c1-5-22-19-27(33(29,30)23-14-8-6-9-15-23,34(31,32)24-16-10-7-11-17-24)20-25(22)26(4,28)18-12-13-21(2)3/h5-11,13-17,22,25,28H,1,12,18-20H2,2-4H3/t22-,25-,26-/m1/s1.
What are the key properties of (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol?
(2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol has a molecular weight of 502.70 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2S)-4,4-bis(benzenesulfonyl)-2-ethenylcyclopentyl]-6-methylhept-5-en-2-ol is sourced from PubChem (CID 134955826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).