6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

C28H40O6S — CID 22883752

About 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 22883752) has the molecular formula C28H40O6S and a molecular weight of 504.69 g/mol. Its IUPAC name is 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• PubChem CID: 22883752
• Molecular Formula: C28H40O6S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.25
• IUPAC Name: 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• SMILES: CCCC(=O)OC1=C(SCCCCCC(=O)O)[C@@H](C=C[C@@H](O)CCCCc2ccccc2)[C@H](O)C1
• InChI: InChI=1S/C28H40O6S/c1-2-11-27(33)34-25-20-24(30)23(28(25)35-19-10-4-7-16-26(31)32)18-17-22(29)15-9-8-14-21-12-5-3-6-13-21/h3,5-6,12-13,17-18,22-24,29-30H,2,4,7-11,14-16,19-20H2,1H3,(H,31,32)/t22-,23-,24+/m0/s1
• InChIKey: QMSHBCDZVIHHDK-KMDXXIMOSA-N
• XLogP: 5.63
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?

The IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (CID 22883752) is 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

What is the SMILES notation for 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?

The canonical SMILES for 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is CCCC(=O)OC1=C(SCCCCCC(=O)O)[C@@H](C=C[C@@H](O)CCCCc2ccccc2)[C@H](O)C1.

What is the InChIKey of 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?

The InChIKey is QMSHBCDZVIHHDK-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H40O6S/c1-2-11-27(33)34-25-20-24(30)23(28(25)35-19-10-4-7-16-26(31)32)18-17-22(29)15-9-8-14-21-12-5-3-6-13-21/h3,5-6,12-13,17-18,22-24,29-30H,2,4,7-11,14-16,19-20H2,1H3,(H,31,32)/t22-,23-,24+/m0/s1.

What are the key properties of 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?

6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 504.69 g/mol, XLogP of 5.63, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 22883752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).