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

C26H45N3O — CID 163835570

About (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-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-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 163835570) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-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-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• PubChem CID: 163835570
• Molecular Formula: C26H45N3O
• Molecular Weight: 415.67 g/mol
• Exact Mass: 415.36
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• SMILES: CCCCc1cn(C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)nn1
• InChI: InChI=1S/C26H45N3O/c1-6-7-12-22-19-29(28-27-22)18-15-21-11-9-17-26(5)23(13-14-24(21)26)20(2)10-8-16-25(3,4)30/h15,19-20,23-24,30H,6-14,16-18H2,1-5H3/b21-15+/t20-,23-,24+,26-/m1/s1
• InChIKey: UHKSSNGGYOULGH-UQMQRYHPSA-N
• XLogP: 6.34
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.67
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-butyltriazol-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-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 163835570) is (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-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-butyltriazol-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-butyltriazol-1-yl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is CCCCc1cn(C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)nn1.

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

The InChIKey is UHKSSNGGYOULGH-UQMQRYHPSA-N. The full InChI is InChI=1S/C26H45N3O/c1-6-7-12-22-19-29(28-27-22)18-15-21-11-9-17-26(5)23(13-14-24(21)26)20(2)10-8-16-25(3,4)30/h15,19-20,23-24,30H,6-14,16-18H2,1-5H3/b21-15+/t20-,23-,24+,26-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-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-butyltriazol-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 415.67 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[2-(4-butyltriazol-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 163835570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).