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

C27H39NOS — CID 91339818

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

(2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91339818) has the molecular formula C27H39NOS and a molecular weight of 425.68 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91339818
• Molecular Formula: C27H39NOS
• Molecular Weight: 425.68 g/mol
• Exact Mass: 425.28
• IUPAC Name: (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CSCCCN4CCCC4)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C27H39NOS/c1-21-8-6-10-22(16-21)9-2-3-11-25-26-18-23(17-24(26)19-27(25)29)20-30-15-7-14-28-12-4-5-13-28/h3,6,8,10-11,16-17,24-27,29H,2,4-5,7,9,12-15,18-20H2,1H3/t24-,25+,26-,27+/m0/s1
• InChIKey: KAHUNYDRWGZQLL-YYGZZXRFSA-N
• XLogP: 5.65
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.68
LogP ≤ 5	5.65
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)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91339818) is (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

The canonical SMILES for (2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CSCCCN4CCCC4)=C[C@H]3C[C@H]2O)c1.

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

The InChIKey is KAHUNYDRWGZQLL-YYGZZXRFSA-N. The full InChI is InChI=1S/C27H39NOS/c1-21-8-6-10-22(16-21)9-2-3-11-25-26-18-23(17-24(26)19-27(25)29)20-30-15-7-14-28-12-4-5-13-28/h3,6,8,10-11,16-17,24-27,29H,2,4-5,7,9,12-15,18-20H2,1H3/t24-,25+,26-,27+/m0/s1.

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

(2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 425.68 g/mol, XLogP of 5.65, 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)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91339818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).