[(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate

C32H34O4 — CID 121354457

About [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate

[(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate (PubChem CID 121354457) has the molecular formula C32H34O4 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate
• PubChem CID: 121354457
• Molecular Formula: C32H34O4
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.25
• IUPAC Name: [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate
• SMILES: O=C(O[C@@H]1C[C@@H]2CC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)CCc1ccccc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H34O4/c33-27(16-11-22-7-3-1-4-8-22)17-18-29-30-21-28(34)19-26(30)20-31(29)36-32(35)25-14-12-24(13-15-25)23-9-5-2-6-10-23/h1-10,12-15,17-18,26-31,33-34H,11,16,19-21H2/b18-17+/t26-,27-,28?,29+,30-,31+/m0/s1
• InChIKey: JQULCTUIOOEZAK-IOJDPJPLSA-N
• XLogP: 5.84
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate?

The IUPAC name of [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate (CID 121354457) is [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate.

What is the SMILES notation for [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate?

The canonical SMILES for [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate is O=C(O[C@@H]1C[C@@H]2CC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)CCc1ccccc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate?

The InChIKey is JQULCTUIOOEZAK-IOJDPJPLSA-N. The full InChI is InChI=1S/C32H34O4/c33-27(16-11-22-7-3-1-4-8-22)17-18-29-30-21-28(34)19-26(30)20-31(29)36-32(35)25-14-12-24(13-15-25)23-9-5-2-6-10-23/h1-10,12-15,17-18,26-31,33-34H,11,16,19-21H2/b18-17+/t26-,27-,28?,29+,30-,31+/m0/s1.

What are the key properties of [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate?

[(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate has a molecular weight of 482.62 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 121354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).