(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H43NO2 — CID 21038946

About (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038946) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038946
• Molecular Formula: C28H43NO2
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.33
• IUPAC Name: (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCN(CC)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@H](O)Cc3cccc(C)c3)[C@H]2C1
• InChI: InChI=1S/C28H43NO2/c1-4-29(5-2)15-8-6-7-11-23-17-24-20-28(31)26(27(24)19-23)14-13-25(30)18-22-12-9-10-21(3)16-22/h9-10,12-14,16-17,24-28,30-31H,4-8,11,15,18-20H2,1-3H3/b14-13+/t24-,25-,26+,27-,28+/m0/s1
• InChIKey: VCHIUTOALFPCET-SPEKVCQASA-N
• XLogP: 5.30
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038946) is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCN(CC)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@H](O)Cc3cccc(C)c3)[C@H]2C1.

What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is VCHIUTOALFPCET-SPEKVCQASA-N. The full InChI is InChI=1S/C28H43NO2/c1-4-29(5-2)15-8-6-7-11-23-17-24-20-28(31)26(27(24)19-23)14-13-25(30)18-22-12-9-10-21(3)16-22/h9-10,12-14,16-17,24-28,30-31H,4-8,11,15,18-20H2,1-3H3/b14-13+/t24-,25-,26+,27-,28+/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 425.66 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).