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

C26H47NO2 — CID 21038957

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

(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038957) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21038957
• Molecular Formula: C26H47NO2
• Molecular Weight: 405.67 g/mol
• Exact Mass: 405.36
• IUPAC Name: (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCCN(CC)CC)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H47NO2/c1-5-8-15-26(4,29)16-12-14-23-24-19-21(18-22(24)20-25(23)28)13-10-9-11-17-27(6-2)7-3/h12,14,18,22-25,28-29H,5-11,13,15-17,19-20H2,1-4H3/b14-12+/t22-,23+,24-,25+,26-/m0/s1
• InChIKey: MYHBFQIKOWMUDZ-XPRITJQGSA-N
• XLogP: 5.72
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.67
LogP ≤ 5	5.72
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)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038957) is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

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

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

The InChIKey is MYHBFQIKOWMUDZ-XPRITJQGSA-N. The full InChI is InChI=1S/C26H47NO2/c1-5-8-15-26(4,29)16-12-14-23-24-19-21(18-22(24)20-25(23)28)13-10-9-11-17-27(6-2)7-3/h12,14,18,22-25,28-29H,5-11,13,15-17,19-20H2,1-4H3/b14-12+/t22-,23+,24-,25+,26-/m0/s1.

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

(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 405.67 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).