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

C25H46N2O2 — CID 91234132

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

(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91234132) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 91234132
• Molecular Formula: C25H46N2O2
• Molecular Weight: 406.66 g/mol
• Exact Mass: 406.36
• IUPAC Name: (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-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(CCNCCCN(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C25H46N2O2/c1-5-6-8-19(2)15-22(28)9-10-23-24-17-20(16-21(24)18-25(23)29)11-13-26-12-7-14-27(3)4/h9-10,16,19,21-26,28-29H,5-8,11-15,17-18H2,1-4H3/t19-,21-,22+,23+,24-,25+/m0/s1
• InChIKey: LTOADWKLJLIULO-IESFANJTSA-N
• XLogP: 3.99
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.66
LogP ≤ 5	3.99
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)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The IUPAC name of (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91234132) is (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

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

The canonical SMILES for (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-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(CCNCCCN(C)C)=C[C@H]2C[C@H]1O.

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

The InChIKey is LTOADWKLJLIULO-IESFANJTSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-5-6-8-19(2)15-22(28)9-10-23-24-17-20(16-21(24)18-25(23)29)11-13-26-12-7-14-27(3)4/h9-10,16,19,21-26,28-29H,5-8,11-15,17-18H2,1-4H3/t19-,21-,22+,23+,24-,25+/m0/s1.

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

(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 406.66 g/mol, XLogP of 3.99, 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)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91234132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).