(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

C₂₀H₂₈O₃ — CID 67769105

About (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 67769105) has the molecular formula C₂₀H₂₈O₃ and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

• Compound Name: (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
• PubChem CID: 67769105
• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.44 g/mol
• Exact Mass: 316.20
• IUPAC Name: (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
• SMILES: O=C1C[C@@H]2CC[C@@H](O)[C@]2(CCCCCOCc2ccccc2)C1
• InChI: InChI=1S/C20H28O3/c21-18-13-17-9-10-19(22)20(17,14-18)11-5-2-6-12-23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,19,22H,2,5-6,9-15H2/t17-,19+,20+/m0/s1
• InChIKey: PZNIIIKEASGNMV-DFQSSKMNSA-N
• XLogP: 3.88
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.44
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?

The IUPAC name of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 67769105) is (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.

What is the SMILES notation for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?

The canonical SMILES for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is O=C1C[C@@H]2CC[C@@H](O)[C@]2(CCCCCOCc2ccccc2)C1.

What is the InChIKey of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?

The InChIKey is PZNIIIKEASGNMV-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H28O3/c21-18-13-17-9-10-19(22)20(17,14-18)11-5-2-6-12-23-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,19,22H,2,5-6,9-15H2/t17-,19+,20+/m0/s1.

What are the key properties of (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?

(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 67769105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67769105 — identifiers, structure, computed properties (public domain)

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