2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

C23H30O6S — CID 18636537

IUPAC2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CC[C@@H]1O
InChIInChI=1S/C23H30O6S/c1-23(15-21(25)26)17(12-13-20(23)24)14-19(22(27)16-8-4-2-5-9-16)30(28,29)18-10-6-3-7-11-18/h3,6-7,10-12,16,19-20,24H,2,4-5,8-9,13-15H2,1H3,(H,25,26)/t19?,20-,23+/m0/s1
InChIKeyPXZICKFTIGYIBZ-AVVPKOCDSA-N
MW434.55 g/mol
LogP3.54
Rot. Bonds8

About 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid

2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18636537) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18636537
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CC[C@@H]1O
InChIInChI=1S/C23H30O6S/c1-23(15-21(25)26)17(12-13-20(23)24)14-19(22(27)16-8-4-2-5-9-16)30(28,29)18-10-6-3-7-11-18/h3,6-7,10-12,16,19-20,24H,2,4-5,8-9,13-15H2,1H3,(H,25,26)/t19?,20-,23+/m0/s1
InChIKeyPXZICKFTIGYIBZ-AVVPKOCDSA-N
XLogP3.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
Rofecoxib-threo-3,4-dihydrohydroxy acid
CID 44323831
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
ROFECOXIB_met005
CID 74995008
2-[2-[2-(Benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836110
3-(3,4-Difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid
CID 91029994
2-[4-[(E)-6-ethyl-5-(hydroxymethyl)-7-oxooct-1-enyl]sulfonyl-2-fluorophenyl]acetic acid
CID 141552021
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798
Methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
CID 134872424
Methyl 3-(benzenesulfonyl)-4-hydroxy-4-phenylbutanoate
CID 134872548

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid (CID 18636537) is 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is C[C@@]1(CC(=O)O)C(CC(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)=CC[C@@H]1O.
What is the InChIKey of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is PXZICKFTIGYIBZ-AVVPKOCDSA-N. The full InChI is InChI=1S/C23H30O6S/c1-23(15-21(25)26)17(12-13-20(23)24)14-19(22(27)16-8-4-2-5-9-16)30(28,29)18-10-6-3-7-11-18/h3,6-7,10-12,16,19-20,24H,2,4-5,8-9,13-15H2,1H3,(H,25,26)/t19?,20-,23+/m0/s1.
What are the key properties of 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 434.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18636537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).