(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol

C22H26O3S — CID 102421456

IUPAC(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol
SMILESC=C[C@]1(S(=O)(=O)c2ccccc2)CC[C@](C)(O)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H26O3S/c1-3-22(26(24,25)19-12-8-5-9-13-19)17-16-21(2,23)20(22)15-14-18-10-6-4-7-11-18/h3-13,20,23H,1,14-17H2,2H3/t20-,21-,22-/m0/s1
InChIKeyJNNVPUMSJAYVSY-FKBYEOEOSA-N
MW370.51 g/mol
LogP4.18
Rot. Bonds6

About (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol

(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol (PubChem CID 102421456) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol
PubChem CID102421456
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol
SMILESC=C[C@]1(S(=O)(=O)c2ccccc2)CC[C@](C)(O)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H26O3S/c1-3-22(26(24,25)19-12-8-5-9-13-19)17-16-21(2,23)20(22)15-14-18-10-6-4-7-11-18/h3-13,20,23H,1,14-17H2,2H3/t20-,21-,22-/m0/s1
InChIKeyJNNVPUMSJAYVSY-FKBYEOEOSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol (CID 102421456) is (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol is C=C[C@]1(S(=O)(=O)c2ccccc2)CC[C@](C)(O)[C@@H]1CCc1ccccc1.
What is the InChIKey of (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol?
The InChIKey is JNNVPUMSJAYVSY-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-22(26(24,25)19-12-8-5-9-13-19)17-16-21(2,23)20(22)15-14-18-10-6-4-7-11-18/h3-13,20,23H,1,14-17H2,2H3/t20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol?
(1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol has a molecular weight of 370.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclopentan-1-ol is sourced from PubChem (CID 102421456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).