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

C26H45NO2 — CID 90710862

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

(2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90710862) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-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-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 90710862
• Molecular Formula: C26H45NO2
• Molecular Weight: 403.65 g/mol
• Exact Mass: 403.35
• IUPAC Name: (2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-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(C=CCCCCN(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H45NO2/c1-5-6-11-20(2)16-23(28)13-14-24-25-18-21(17-22(25)19-26(24)29)12-9-7-8-10-15-27(3)4/h9,12-14,17,20,22-26,28-29H,5-8,10-11,15-16,18-19H2,1-4H3/t20-,22-,23+,24+,25-,26+/m0/s1
• InChIKey: SLHNQXWINLKEIR-MFJVRWMJSA-N
• XLogP: 5.35
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.65
LogP ≤ 5	5.35
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-[6-(dimethylamino)hex-1-enyl]-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-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90710862) is (2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-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-[6-(dimethylamino)hex-1-enyl]-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-[6-(dimethylamino)hex-1-enyl]-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(C=CCCCCN(C)C)=C[C@H]2C[C@H]1O.

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

The InChIKey is SLHNQXWINLKEIR-MFJVRWMJSA-N. The full InChI is InChI=1S/C26H45NO2/c1-5-6-11-20(2)16-23(28)13-14-24-25-18-21(17-22(25)19-26(24)29)12-9-7-8-10-15-27(3)4/h9,12-14,17,20,22-26,28-29H,5-8,10-11,15-16,18-19H2,1-4H3/t20-,22-,23+,24+,25-,26+/m0/s1.

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

(2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 403.65 g/mol, XLogP of 5.35, 13 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-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90710862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).