(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H41NO2S — CID 91288265

About (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91288265) has the molecular formula C28H41NO2S and a molecular weight of 455.71 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91288265
• Molecular Formula: C28H41NO2S
• Molecular Weight: 455.71 g/mol
• Exact Mass: 455.29
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: Cc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(CCSCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C28H41NO2S/c1-21-6-5-7-22(16-21)18-25(30)8-9-26-27-19-23(17-24(27)20-28(26)31)10-14-32-15-13-29-11-3-2-4-12-29/h5-9,16-17,24-28,30-31H,2-4,10-15,18-20H2,1H3/t24-,25+,26+,27-,28+/m0/s1
• InChIKey: UHXSJPMWBKZCQN-RKJAVHAZSA-N
• XLogP: 5.01
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91288265) is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(CCSCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1.

What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is UHXSJPMWBKZCQN-RKJAVHAZSA-N. The full InChI is InChI=1S/C28H41NO2S/c1-21-6-5-7-22(16-21)18-25(30)8-9-26-27-19-23(17-24(27)20-28(26)31)10-14-32-15-13-29-11-3-2-4-12-29/h5-9,16-17,24-28,30-31H,2-4,10-15,18-20H2,1H3/t24-,25+,26+,27-,28+/m0/s1.

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

(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 455.71 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91288265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).