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

C24H44N2O2 — CID 90811087

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

(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90811087) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(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-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 90811087
• Molecular Formula: C24H44N2O2
• Molecular Weight: 392.63 g/mol
• Exact Mass: 392.34
• IUPAC Name: (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• SMILES: CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCNCCCN(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C24H44N2O2/c1-5-6-11-24(2,28)12-7-9-21-22-17-19(16-20(22)18-23(21)27)10-14-25-13-8-15-26(3)4/h7,9,16,20-23,25,27-28H,5-6,8,10-15,17-18H2,1-4H3/t20-,21+,22-,23+,24-/m0/s1
• InChIKey: DJBQLIBDDTYZBU-QOXFPCGXSA-N
• XLogP: 3.75
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.63
LogP ≤ 5	3.75
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-[(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-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90811087) is (2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(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-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(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-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)CC=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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?

The InChIKey is DJBQLIBDDTYZBU-QOXFPCGXSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-5-6-11-24(2,28)12-7-9-21-22-17-19(16-20(22)18-23(21)27)10-14-25-13-8-15-26(3)4/h7,9,16,20-23,25,27-28H,5-6,8,10-15,17-18H2,1-4H3/t20-,21+,22-,23+,24-/m0/s1.

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

(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 392.63 g/mol, XLogP of 3.75, 13 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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90811087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).