prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C30H36O5 — CID 66602829

About prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 66602829) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 66602829
• Molecular Formula: C30H36O5
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.26
• IUPAC Name: prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: C=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H36O5/c1-2-19-35-30(34)12-6-4-3-5-11-26-27(29(33)21-28(26)32)18-17-25(31)16-14-22-13-15-23-9-7-8-10-24(23)20-22/h2-3,5,7-10,13,15,17-18,20,25-27,29,31,33H,1,4,6,11-12,14,16,19,21H2/t25-,26+,27+,29+/m0/s1
• InChIKey: NRBJVWBYCQNVIS-NFWVVERESA-N
• XLogP: 5.10
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	5.10
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 prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 66602829) is prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is C=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccc2ccccc2c1.

What is the InChIKey of prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is NRBJVWBYCQNVIS-NFWVVERESA-N. The full InChI is InChI=1S/C30H36O5/c1-2-19-35-30(34)12-6-4-3-5-11-26-27(29(33)21-28(26)32)18-17-25(31)16-14-22-13-15-23-9-7-8-10-24(23)20-22/h2-3,5,7-10,13,15,17-18,20,25-27,29,31,33H,1,4,6,11-12,14,16,19,21H2/t25-,26+,27+,29+/m0/s1.

What are the key properties of prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 476.61 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 66602829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).