(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C26H45N3O2 — CID 163946778

About (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 163946778) has the molecular formula C26H45N3O2 and a molecular weight of 431.67 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• PubChem CID: 163946778
• Molecular Formula: C26H45N3O2
• Molecular Weight: 431.67 g/mol
• Exact Mass: 431.35
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cc(CCCCO)nn3)CCC[C@]12C
• InChI: InChI=1S/C26H45N3O2/c1-20(9-7-15-25(2,3)31)23-12-13-24-21(10-8-16-26(23,24)4)14-17-29-19-22(27-28-29)11-5-6-18-30/h14,19-20,23-24,30-31H,5-13,15-18H2,1-4H3/b21-14+/t20-,23-,24+,26-/m1/s1
• InChIKey: RVULDHDDSXDKPW-BVQPTJGISA-N
• XLogP: 5.31
• TPSA: 71.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 163946778) is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cc(CCCCO)nn3)CCC[C@]12C.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The InChIKey is RVULDHDDSXDKPW-BVQPTJGISA-N. The full InChI is InChI=1S/C26H45N3O2/c1-20(9-7-15-25(2,3)31)23-12-13-24-21(10-8-16-26(23,24)4)14-17-29-19-22(27-28-29)11-5-6-18-30/h14,19-20,23-24,30-31H,5-13,15-18H2,1-4H3/b21-14+/t20-,23-,24+,26-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

(6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 431.67 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-[4-(4-hydroxybutyl)triazol-1-yl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 163946778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).