[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate

C30H52O5 — CID 70566710

About [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate (PubChem CID 70566710) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate.

Molecular Properties

• Compound Name: [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
• PubChem CID: 70566710
• Molecular Formula: C30H52O5
• Molecular Weight: 492.74 g/mol
• Exact Mass: 492.38
• IUPAC Name: [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
• SMILES: CCCCCCCCCC(=O)OCCCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C30H52O5/c1-3-5-7-8-9-12-16-20-30(34)35-23-17-13-10-11-15-19-26-27(29(33)24-28(26)32)22-21-25(31)18-14-6-4-2/h11,15,21-22,25-27,29,31,33H,3-10,12-14,16-20,23-24H2,1-2H3/b15-11-,22-21+/t25-,26+,27+,29+/m0/s1
• InChIKey: BJHJVDOFLCADMN-JGLGOBHTSA-N
• XLogP: 6.85
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.74
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate?

The IUPAC name of [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate (CID 70566710) is [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate.

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

The canonical SMILES for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate is CCCCCCCCCC(=O)OCCCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is BJHJVDOFLCADMN-JGLGOBHTSA-N. The full InChI is InChI=1S/C30H52O5/c1-3-5-7-8-9-12-16-20-30(34)35-23-17-13-10-11-15-19-26-27(29(33)24-28(26)32)22-21-25(31)18-14-6-4-2/h11,15,21-22,25-27,29,31,33H,3-10,12-14,16-20,23-24H2,1-2H3/b15-11-,22-21+/t25-,26+,27+,29+/m0/s1.

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

[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate has a molecular weight of 492.74 g/mol, XLogP of 6.85, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate is sourced from PubChem (CID 70566710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).