[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C31H29BrO5 — CID 10099361

About [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 10099361) has the molecular formula C31H29BrO5 and a molecular weight of 561.47 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 10099361
• Molecular Formula: C31H29BrO5
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.12
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: O=C1C[C@@H]2[C@@H](/C=C/[C@@H](O)CCc3cccc(Br)c3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
• InChI: InChI=1S/C31H29BrO5/c32-24-8-4-5-20(17-24)9-14-25(33)15-16-26-27-18-30(34)36-29(27)19-28(26)37-31(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-8,10-13,15-17,25-29,33H,9,14,18-19H2/b16-15+/t25-,26+,27+,28+,29-/m0/s1
• InChIKey: SPBAIRWPNDHWOA-ZSMDYZMDSA-N
• XLogP: 6.14
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 10099361) is [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

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

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C1C[C@@H]2[C@@H](/C=C/[C@@H](O)CCc3cccc(Br)c3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1.

What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The InChIKey is SPBAIRWPNDHWOA-ZSMDYZMDSA-N. The full InChI is InChI=1S/C31H29BrO5/c32-24-8-4-5-20(17-24)9-14-25(33)15-16-26-27-18-30(34)36-29(27)19-28(26)37-31(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-8,10-13,15-17,25-29,33H,9,14,18-19H2/b16-15+/t25-,26+,27+,28+,29-/m0/s1.

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

[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 561.47 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 10099361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).