(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C29H53NO2 — CID 21039259

About (2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039259) has the molecular formula C29H53NO2 and a molecular weight of 447.75 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,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-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
• PubChem CID: 21039259
• Molecular Formula: C29H53NO2
• Molecular Weight: 447.75 g/mol
• Exact Mass: 447.41
• IUPAC Name: (2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,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(CCCCCCN(C)C(C)(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C29H53NO2/c1-7-8-13-22(2)18-25(31)15-16-26-27-20-23(19-24(27)21-28(26)32)14-11-9-10-12-17-30(6)29(3,4)5/h15-16,19,22,24-28,31-32H,7-14,17-18,20-21H2,1-6H3/b16-15+/t22-,24-,25+,26+,27-,28+/m0/s1
• InChIKey: LLPRTVZDKUHHBD-SXDAADQQSA-N
• XLogP: 6.74
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.75
LogP ≤ 5	6.74
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-[tert-butyl(methyl)amino]hexyl]-3-[(E,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-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039259) is (2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,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-[tert-butyl(methyl)amino]hexyl]-3-[(E,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-[tert-butyl(methyl)amino]hexyl]-3-[(E,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(CCCCCCN(C)C(C)(C)C)=C[C@H]2C[C@H]1O.

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

The InChIKey is LLPRTVZDKUHHBD-SXDAADQQSA-N. The full InChI is InChI=1S/C29H53NO2/c1-7-8-13-22(2)18-25(31)15-16-26-27-20-23(19-24(27)21-28(26)32)14-11-9-10-12-17-30(6)29(3,4)5/h15-16,19,22,24-28,31-32H,7-14,17-18,20-21H2,1-6H3/b16-15+/t22-,24-,25+,26+,27-,28+/m0/s1.

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

(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 447.75 g/mol, XLogP of 6.74, 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-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).