10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol

C24H36IN3O2 — CID 22066278

About 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol

10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol (PubChem CID 22066278) has the molecular formula C24H36IN3O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol
• PubChem CID: 22066278
• Molecular Formula: C24H36IN3O2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.19
• IUPAC Name: 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol
• SMILES: CC(C)(CCCCCCI)c1cc(O)c2c(c1)OC(C)(C)C1CCCCC21N=[N+]=[N-]
• InChI: InChI=1S/C24H36IN3O2/c1-22(2,12-8-5-6-10-14-25)17-15-18(29)21-19(16-17)30-23(3,4)20-11-7-9-13-24(20,21)27-28-26/h15-16,20,29H,5-14H2,1-4H3
• InChIKey: ULKIJZXIMRTWAU-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol?

The IUPAC name of 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol (CID 22066278) is 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol.

What is the SMILES notation for 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol?

The canonical SMILES for 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol is CC(C)(CCCCCCI)c1cc(O)c2c(c1)OC(C)(C)C1CCCCC21N=[N+]=[N-].

What is the InChIKey of 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol?

The InChIKey is ULKIJZXIMRTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36IN3O2/c1-22(2,12-8-5-6-10-14-25)17-15-18(29)21-19(16-17)30-23(3,4)20-11-7-9-13-24(20,21)27-28-26/h15-16,20,29H,5-14H2,1-4H3.

What are the key properties of 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol?

10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol has a molecular weight of 525.48 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10a-azido-3-(8-iodo-2-methyloctan-2-yl)-6,6-dimethyl-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-1-ol is sourced from PubChem (CID 22066278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).