5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C25H41NO2 — CID 91080690

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 91080690) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
• PubChem CID: 91080690
• Molecular Formula: C25H41NO2
• Molecular Weight: 387.61 g/mol
• Exact Mass: 387.31
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
• SMILES: CCCC[C@@H](C)C=CC=C[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C25H41NO2/c1-5-6-11-19(2)12-7-9-14-22-23-17-20(16-21(23)18-24(22)27)13-8-10-15-25(28)26(3)4/h7,9,12,14,16,19,21-24,27H,5-6,8,10-11,13,15,17-18H2,1-4H3/t19-,21+,22-,23+,24-/m1/s1
• InChIKey: ZVWLRIKPEASVEJ-MENZVKOBSA-N
• XLogP: 5.52
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 91080690) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCC[C@@H](C)C=CC=C[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.

What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?

The InChIKey is ZVWLRIKPEASVEJ-MENZVKOBSA-N. The full InChI is InChI=1S/C25H41NO2/c1-5-6-11-19(2)12-7-9-14-22-23-17-20(16-21(23)18-24(22)27)13-8-10-15-25(28)26(3)4/h7,9,12,14,16,19,21-24,27H,5-6,8,10-11,13,15,17-18H2,1-4H3/t19-,21+,22-,23+,24-/m1/s1.

What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 387.61 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 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-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 91080690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).