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

C31H54O7 — CID 10414878

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

3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate (PubChem CID 10414878) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate.

Molecular Properties

• Compound Name: 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
• PubChem CID: 10414878
• Molecular Formula: C31H54O7
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.39
• IUPAC Name: 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
• SMILES: CCCCCCCC(=O)OCCCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C31H54O7/c1-3-5-7-8-13-18-30(35)37-22-15-23-38-31(36)19-14-10-9-12-17-26-27(29(34)24-28(26)33)21-20-25(32)16-11-6-4-2/h20-21,25-27,29,32,34H,3-19,22-24H2,1-2H3/b21-20+/t25-,26+,27+,29+/m0/s1
• InChIKey: JUNNHHRLEBHIGU-BCDDFRSESA-N
• XLogP: 6.23
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate (CID 10414878) is 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate.

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

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

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

The InChIKey is JUNNHHRLEBHIGU-BCDDFRSESA-N. The full InChI is InChI=1S/C31H54O7/c1-3-5-7-8-13-18-30(35)37-22-15-23-38-31(36)19-14-10-9-12-17-26-27(29(34)24-28(26)33)21-20-25(32)16-11-6-4-2/h20-21,25-27,29,32,34H,3-19,22-24H2,1-2H3/b21-20+/t25-,26+,27+,29+/m0/s1.

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

3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate has a molecular weight of 538.77 g/mol, XLogP of 6.23, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate is sourced from PubChem (CID 10414878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).