(6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C26H38N4O2 — CID 10296906

About (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 10296906) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• PubChem CID: 10296906
• Molecular Formula: C26H38N4O2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.30
• IUPAC Name: (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(Cn3cnnn3)C[C@H]21
• InChI: InChI=1S/C26H38N4O2/c1-6-7-8-9-12-25(2,3)19-14-22(31)24-20-13-18(16-30-17-27-28-29-30)10-11-21(20)26(4,5)32-23(24)15-19/h10,14-15,17,20-21,31H,6-9,11-13,16H2,1-5H3/t20-,21-/m0/s1
• InChIKey: SOQGWZKXBKGEMB-SFTDATJTSA-N
• XLogP: 5.92
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The IUPAC name of (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 10296906) is (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The canonical SMILES for (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(Cn3cnnn3)C[C@H]21.

What is the InChIKey of (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

The InChIKey is SOQGWZKXBKGEMB-SFTDATJTSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-6-7-8-9-12-25(2,3)19-14-22(31)24-20-13-18(16-30-17-27-28-29-30)10-11-21(20)26(4,5)32-23(24)15-19/h10,14-15,17,20-21,31H,6-9,11-13,16H2,1-5H3/t20-,21-/m0/s1.

What are the key properties of (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?

(6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 438.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,10aS)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(tetrazol-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10296906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).