(2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H44N2O2 — CID 90967244

About (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90967244) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 90967244
• Molecular Formula: C28H44N2O2
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.34
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCCNCc3ccncc3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C28H44N2O2/c1-3-4-13-28(2,32)14-8-10-25-26-19-23(18-24(26)20-27(25)31)9-6-5-7-15-30-21-22-11-16-29-17-12-22/h8,10-12,16-18,24-27,30-32H,3-7,9,13-15,19-21H2,1-2H3/t24-,25+,26-,27+,28+/m0/s1
• InChIKey: LOIIFRHLAXCCQX-UZINISAASA-N
• XLogP: 5.56
• TPSA: 65.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
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-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90967244) is (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCCNCc3ccncc3)=C[C@H]2C[C@H]1O.

What is the InChIKey of (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is LOIIFRHLAXCCQX-UZINISAASA-N. The full InChI is InChI=1S/C28H44N2O2/c1-3-4-13-28(2,32)14-8-10-25-26-19-23(18-24(26)20-27(25)31)9-6-5-7-15-30-21-22-11-16-29-17-12-22/h8,10-12,16-18,24-27,30-32H,3-7,9,13-15,19-21H2,1-2H3/t24-,25+,26-,27+,28+/m0/s1.

What are the key properties of (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

(2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 440.67 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90967244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).