6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide

C31H47NO2 — CID 91321345

About 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide (PubChem CID 91321345) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
• PubChem CID: 91321345
• Molecular Formula: C31H47NO2
• Molecular Weight: 465.72 g/mol
• Exact Mass: 465.36
• IUPAC Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
• SMILES: Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCCC(=O)N(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C31H47NO2/c1-22(2)32(23(3)4)31(34)17-8-6-7-14-26-19-27-21-30(33)28(29(27)20-26)16-10-9-13-25-15-11-12-24(5)18-25/h10-12,15-16,18-19,22-23,27-30,33H,6-9,13-14,17,20-21H2,1-5H3/t27-,28+,29-,30+/m0/s1
• InChIKey: WKNOHRRSPNXCSC-RRGQHJHPSA-N
• XLogP: 7.02
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.72
LogP ≤ 5	7.02
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide?

The IUPAC name of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide (CID 91321345) is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide.

What is the SMILES notation for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide?

The canonical SMILES for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCCC(=O)N(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1.

What is the InChIKey of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide?

The InChIKey is WKNOHRRSPNXCSC-RRGQHJHPSA-N. The full InChI is InChI=1S/C31H47NO2/c1-22(2)32(23(3)4)31(34)17-8-6-7-14-26-19-27-21-30(33)28(29(27)20-26)16-10-9-13-25-15-11-12-24(5)18-25/h10-12,15-16,18-19,22-23,27-30,33H,6-9,13-14,17,20-21H2,1-5H3/t27-,28+,29-,30+/m0/s1.

What are the key properties of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide?

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide has a molecular weight of 465.72 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide is sourced from PubChem (CID 91321345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).