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

C24H40O6S — CID 22883748

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

6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 22883748) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

• Compound Name: 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• PubChem CID: 22883748
• Molecular Formula: C24H40O6S
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.25
• IUPAC Name: 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
• SMILES: CCCCC[C@](C)(O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)C[C@H]1O
• InChI: InChI=1S/C24H40O6S/c1-4-6-9-14-24(3,29)15-13-18-19(25)17-20(30-22(28)11-5-2)23(18)31-16-10-7-8-12-21(26)27/h13,15,18-19,25,29H,4-12,14,16-17H2,1-3H3,(H,26,27)/b15-13+/t18-,19+,24-/m0/s1
• InChIKey: FKLWAPNTMARAGB-RLQWFOHYSA-N
• XLogP: 5.19
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	5.19
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-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?

The IUPAC name of 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (CID 22883748) is 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

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

The canonical SMILES for 6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@](C)(O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)CCC)C[C@H]1O.

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

The InChIKey is FKLWAPNTMARAGB-RLQWFOHYSA-N. The full InChI is InChI=1S/C24H40O6S/c1-4-6-9-14-24(3,29)15-13-18-19(25)17-20(30-22(28)11-5-2)23(18)31-16-10-7-8-12-21(26)27/h13,15,18-19,25,29H,4-12,14,16-17H2,1-3H3,(H,26,27)/b15-13+/t18-,19+,24-/m0/s1.

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

6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 456.65 g/mol, XLogP of 5.19, 16 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-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 22883748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).