(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H49NO2 — CID 91290407

About (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91290407) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91290407
• Molecular Formula: C28H49NO2
• Molecular Weight: 431.71 g/mol
• Exact Mass: 431.38
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN3CCCCC3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C28H49NO2/c1-3-4-11-22(2)18-25(30)13-14-26-27-20-23(19-24(27)21-28(26)31)12-7-5-8-15-29-16-9-6-10-17-29/h13-14,19,22,24-28,30-31H,3-12,15-18,20-21H2,1-2H3/t22-,24-,25+,26+,27-,28+/m0/s1
• InChIKey: PEUITAJNIBHHIM-RPXGRCMXSA-N
• XLogP: 6.11
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.71
LogP ≤ 5	6.11
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)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91290407) is (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN3CCCCC3)=C[C@H]2C[C@H]1O.

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

The InChIKey is PEUITAJNIBHHIM-RPXGRCMXSA-N. The full InChI is InChI=1S/C28H49NO2/c1-3-4-11-22(2)18-25(30)13-14-26-27-20-23(19-24(27)21-28(26)31)12-7-5-8-15-29-16-9-6-10-17-29/h13-14,19,22,24-28,30-31H,3-12,15-18,20-21H2,1-2H3/t22-,24-,25+,26+,27-,28+/m0/s1.

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

(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 431.71 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91290407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).