5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C₂₁H₃₄O₃ — CID 155531873

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 155531873) has the molecular formula C₂₁H₃₄O₃ and a molecular weight of 334.50 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
• PubChem CID: 155531873
• Molecular Formula: C₂₁H₃₄O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.25
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
• SMILES: CCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C21H34O3/c1-2-3-4-5-6-7-11-18-19-14-16(10-8-9-12-21(23)24)13-17(19)15-20(18)22/h7,11,13,17-20,22H,2-6,8-10,12,14-15H2,1H3,(H,23,24)/b11-7+/t17-,18+,19-,20+/m0/s1
• InChIKey: HHWBKQZQINGQHD-CNUPHSLSSA-N
• XLogP: 5.10
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 155531873) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O.

What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

The InChIKey is HHWBKQZQINGQHD-CNUPHSLSSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-7-11-18-19-14-16(10-8-9-12-21(23)24)13-17(19)15-20(18)22/h7,11,13,17-20,22H,2-6,8-10,12,14-15H2,1H3,(H,23,24)/b11-7+/t17-,18+,19-,20+/m0/s1.

What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 155531873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155531873 — identifiers, structure, computed properties (public domain)

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