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

C25H37NOS — CID 21038335

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

(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038335) has the molecular formula C25H37NOS and a molecular weight of 399.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038335
• Molecular Formula: C25H37NOS
• Molecular Weight: 399.64 g/mol
• Exact Mass: 399.26
• IUPAC Name: (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CSCCCN(C)C)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C25H37NOS/c1-19-8-6-10-20(14-19)9-4-5-11-23-24-16-21(15-22(24)17-25(23)27)18-28-13-7-12-26(2)3/h5-6,8,10-11,14-15,22-25,27H,4,7,9,12-13,16-18H2,1-3H3/b11-5+/t22-,23+,24-,25+/m0/s1
• InChIKey: OOMXIJOSVOHISL-ZASSXSICSA-N
• XLogP: 5.11
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.64
LogP ≤ 5	5.11
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 (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038335) is (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-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-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CSCCCN(C)C)=C[C@H]3C[C@H]2O)c1.

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

The InChIKey is OOMXIJOSVOHISL-ZASSXSICSA-N. The full InChI is InChI=1S/C25H37NOS/c1-19-8-6-10-20(14-19)9-4-5-11-23-24-16-21(15-22(24)17-25(23)27)18-28-13-7-12-26(2)3/h5-6,8,10-11,14-15,22-25,27H,4,7,9,12-13,16-18H2,1-3H3/b11-5+/t22-,23+,24-,25+/m0/s1.

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

(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 399.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-5-[3-(dimethylamino)propylsulfanylmethyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).