6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid

C27H40O4S — CID 18395441

IUPAC6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C27H40O4S/c1-2-3-6-13-23(28)17-18-24-25(29)20-22(16-15-21-11-7-4-8-12-21)27(24)32-19-10-5-9-14-26(30)31/h4,7-8,11-12,17-18,23-25,28-29H,2-3,5-6,9-10,13-16,19-20H2,1H3,(H,30,31)/b18-17+/t23-,24-,25+/m0/s1
InChIKeyIXZZEUWVRJNOFG-IDLZKXNDSA-N
MW460.68 g/mol
LogP6.13
Rot. Bonds16

About 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395441) has the molecular formula C27H40O4S and a molecular weight of 460.68 g/mol. Its IUPAC name is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID18395441
Molecular FormulaC27H40O4S
Molecular Weight460.68 g/mol
Exact Mass460.26
IUPAC Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C27H40O4S/c1-2-3-6-13-23(28)17-18-24-25(29)20-22(16-15-21-11-7-4-8-12-21)27(24)32-19-10-5-9-14-26(30)31/h4,7-8,11-12,17-18,23-25,28-29H,2-3,5-6,9-10,13-16,19-20H2,1H3,(H,30,31)/b18-17+/t23-,24-,25+/m0/s1
InChIKeyIXZZEUWVRJNOFG-IDLZKXNDSA-N
XLogP6.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395441) is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(CCc2ccccc2)C[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is IXZZEUWVRJNOFG-IDLZKXNDSA-N. The full InChI is InChI=1S/C27H40O4S/c1-2-3-6-13-23(28)17-18-24-25(29)20-22(16-15-21-11-7-4-8-12-21)27(24)32-19-10-5-9-14-26(30)31/h4,7-8,11-12,17-18,23-25,28-29H,2-3,5-6,9-10,13-16,19-20H2,1H3,(H,30,31)/b18-17+/t23-,24-,25+/m0/s1.
What are the key properties of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 460.68 g/mol, XLogP of 6.13, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).