6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one

C29H41NO3 — CID 91447678

About 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one (PubChem CID 91447678) has the molecular formula C29H41NO3 and a molecular weight of 451.65 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]-1-morpholin-4-ylhexan-1-one.

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]-1-morpholin-4-ylhexan-1-one
• PubChem CID: 91447678
• Molecular Formula: C29H41NO3
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.31
• 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]-1-morpholin-4-ylhexan-1-one
• SMILES: Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C29H41NO3/c1-22-8-7-11-23(18-22)9-5-6-12-26-27-20-24(19-25(27)21-28(26)31)10-3-2-4-13-29(32)30-14-16-33-17-15-30/h6-8,11-12,18-19,25-28,31H,2-5,9-10,13-17,20-21H2,1H3/t25-,26+,27-,28+/m0/s1
• InChIKey: DHRRPWBOWREISV-ZVBOOHQUSA-N
• XLogP: 5.24
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-1-morpholin-4-ylhexan-1-one?

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]-1-morpholin-4-ylhexan-1-one (CID 91447678) is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one.

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]-1-morpholin-4-ylhexan-1-one?

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]-1-morpholin-4-ylhexan-1-one is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCCC(=O)N4CCOCC4)=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]-1-morpholin-4-ylhexan-1-one?

The InChIKey is DHRRPWBOWREISV-ZVBOOHQUSA-N. The full InChI is InChI=1S/C29H41NO3/c1-22-8-7-11-23(18-22)9-5-6-12-26-27-20-24(19-25(27)21-28(26)31)10-3-2-4-13-29(32)30-14-16-33-17-15-30/h6-8,11-12,18-19,25-28,31H,2-5,9-10,13-17,20-21H2,1H3/t25-,26+,27-,28+/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]-1-morpholin-4-ylhexan-1-one?

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one has a molecular weight of 451.65 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 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]-1-morpholin-4-ylhexan-1-one is sourced from PubChem (CID 91447678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).