7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid

C20H36O3S — CID 18594852

IUPAC7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O3S/c1-2-3-6-9-17(24)14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23/h16-18,24H,2-15H2,1H3,(H,22,23)/t16-,17?,18+/m0/s1
InChIKeyVAHSUEKLFVQOOZ-PXKIYYGHSA-N
MW356.57 g/mol
LogP5.67
Rot. Bonds14

About 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid

7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid (PubChem CID 18594852) has the molecular formula C20H36O3S and a molecular weight of 356.57 g/mol. Its IUPAC name is 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid
PubChem CID18594852
Molecular FormulaC20H36O3S
Molecular Weight356.57 g/mol
Exact Mass356.24
IUPAC Name7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid
SMILESCCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H36O3S/c1-2-3-6-9-17(24)14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23/h16-18,24H,2-15H2,1H3,(H,22,23)/t16-,17?,18+/m0/s1
InChIKeyVAHSUEKLFVQOOZ-PXKIYYGHSA-N
XLogP5.67
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid (CID 18594852) is 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid is CCCCCC(S)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid?
The InChIKey is VAHSUEKLFVQOOZ-PXKIYYGHSA-N. The full InChI is InChI=1S/C20H36O3S/c1-2-3-6-9-17(24)14-12-16-13-15-19(21)18(16)10-7-4-5-8-11-20(22)23/h16-18,24H,2-15H2,1H3,(H,22,23)/t16-,17?,18+/m0/s1.
What are the key properties of 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid?
7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid has a molecular weight of 356.57 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoic acid is sourced from PubChem (CID 18594852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).