7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid

C27H42O4S — CID 22791737

IUPAC7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
SMILESCc1ccc(S(=O)CCCCC/C=C/C[C@H]2CC[C@@H](O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C27H42O4S/c1-22-15-18-24(19-16-22)32(31)21-11-7-3-2-4-8-12-23-17-20-26(28)25(23)13-9-5-6-10-14-27(29)30/h4,8,15-16,18-19,23,25-26,28H,2-3,5-7,9-14,17,20-21H2,1H3,(H,29,30)/b8-4+/t23-,25+,26+,32?/m0/s1
InChIKeyPHBHMFLNYNRFKC-SVOYINIBSA-N
MW462.70 g/mol
LogP6.42
Rot. Bonds16

About 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid

7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid (PubChem CID 22791737) has the molecular formula C27H42O4S and a molecular weight of 462.70 g/mol. Its IUPAC name is 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
PubChem CID22791737
Molecular FormulaC27H42O4S
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
SMILESCc1ccc(S(=O)CCCCC/C=C/C[C@H]2CC[C@@H](O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C27H42O4S/c1-22-15-18-24(19-16-22)32(31)21-11-7-3-2-4-8-12-23-17-20-26(28)25(23)13-9-5-6-10-14-27(29)30/h4,8,15-16,18-19,23,25-26,28H,2-3,5-7,9-14,17,20-21H2,1H3,(H,29,30)/b8-4+/t23-,25+,26+,32?/m0/s1
InChIKeyPHBHMFLNYNRFKC-SVOYINIBSA-N
XLogP6.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid (CID 22791737) is 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid is Cc1ccc(S(=O)CCCCC/C=C/C[C@H]2CC[C@@H](O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid?
The InChIKey is PHBHMFLNYNRFKC-SVOYINIBSA-N. The full InChI is InChI=1S/C27H42O4S/c1-22-15-18-24(19-16-22)32(31)21-11-7-3-2-4-8-12-23-17-20-26(28)25(23)13-9-5-6-10-14-27(29)30/h4,8,15-16,18-19,23,25-26,28H,2-3,5-7,9-14,17,20-21H2,1H3,(H,29,30)/b8-4+/t23-,25+,26+,32?/m0/s1.
What are the key properties of 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid?
7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid has a molecular weight of 462.70 g/mol, XLogP of 6.42, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 22791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).