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

C27H41NO2 — CID 21038395

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

(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038395) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038395
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-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(CCCCc3ccccn3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C27H41NO2/c1-3-4-9-20(2)16-24(29)13-14-25-26-18-21(17-22(26)19-27(25)30)10-5-6-11-23-12-7-8-15-28-23/h7-8,12-15,17,20,22,24-27,29-30H,3-6,9-11,16,18-19H2,1-2H3/b14-13+/t20-,22-,24+,25+,26-,27+/m0/s1
• InChIKey: OBCHCJAMCMQMLP-QADDDVHLSA-N
• XLogP: 5.87
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	5.87
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-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038395) is (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-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(CCCCc3ccccn3)=C[C@H]2C[C@H]1O.

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

The InChIKey is OBCHCJAMCMQMLP-QADDDVHLSA-N. The full InChI is InChI=1S/C27H41NO2/c1-3-4-9-20(2)16-24(29)13-14-25-26-18-21(17-22(26)19-27(25)30)10-5-6-11-23-12-7-8-15-28-23/h7-8,12-15,17,20,22,24-27,29-30H,3-6,9-11,16,18-19H2,1-2H3/b14-13+/t20-,22-,24+,25+,26-,27+/m0/s1.

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

(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 411.63 g/mol, XLogP of 5.87, 12 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-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(4-pyridin-2-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).