[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate

C31H54O8 — CID 157005355

About [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate (PubChem CID 157005355) has the molecular formula C31H54O8 and a molecular weight of 554.77 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate
• PubChem CID: 157005355
• Molecular Formula: C31H54O8
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.38
• IUPAC Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C31H54O8/c1-3-5-7-8-14-18-31(37)39-25(22-32)23-38-30(36)17-13-10-9-12-16-26-27(29(35)21-28(26)34)20-19-24(33)15-11-6-4-2/h19-20,24-27,29,32-33,35H,3-18,21-23H2,1-2H3/b20-19+/t24-,25-,26+,27+,29+/m0/s1
• InChIKey: PCKLYYSBAAFYPO-BTMRCCCHSA-N
• XLogP: 5.20
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate (CID 157005355) is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate is CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate?

The InChIKey is PCKLYYSBAAFYPO-BTMRCCCHSA-N. The full InChI is InChI=1S/C31H54O8/c1-3-5-7-8-14-18-31(37)39-25(22-32)23-38-30(36)17-13-10-9-12-16-26-27(29(35)21-28(26)34)20-19-24(33)15-11-6-4-2/h19-20,24-27,29,32-33,35H,3-18,21-23H2,1-2H3/b20-19+/t24-,25-,26+,27+,29+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate?

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate has a molecular weight of 554.77 g/mol, XLogP of 5.20, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] octanoate is sourced from PubChem (CID 157005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).