[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C30H34O5 — CID 57272674

About [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 57272674) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 57272674
• Molecular Formula: C30H34O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: CCCCCCCC(=O)C=C[C@@H]1C2CC(=O)OC2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H34O5/c1-2-3-4-5-9-12-24(31)17-18-25-26-19-29(32)34-28(26)20-27(25)35-30(33)23-15-13-22(14-16-23)21-10-7-6-8-11-21/h6-8,10-11,13-18,25-28H,2-5,9,12,19-20H2,1H3/t25-,26?,27-,28?/m1/s1
• InChIKey: ILPVHYHYZKZHPR-KWPNGKEGSA-N
• XLogP: 6.32
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The IUPAC name of [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 57272674) is [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

What is the SMILES notation for [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The canonical SMILES for [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CCCCCCCC(=O)C=C[C@@H]1C2CC(=O)OC2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The InChIKey is ILPVHYHYZKZHPR-KWPNGKEGSA-N. The full InChI is InChI=1S/C30H34O5/c1-2-3-4-5-9-12-24(31)17-18-25-26-19-29(32)34-28(26)20-27(25)35-30(33)23-15-13-22(14-16-23)21-10-7-6-8-11-21/h6-8,10-11,13-18,25-28H,2-5,9,12,19-20H2,1H3/t25-,26?,27-,28?/m1/s1.

What are the key properties of [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 474.60 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 57272674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).