8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol

C26H26N2O2 — CID 137189864

About 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol

8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol (PubChem CID 137189864) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol.

Molecular Properties

• Compound Name: 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol
• PubChem CID: 137189864
• Molecular Formula: C26H26N2O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.20
• IUPAC Name: 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol
• SMILES: CC(C)=CCCC1=COc2c(C)c(O)c(/N=N/c3ccccc3)c3c(C)ccc1c23
• InChI: InChI=1S/C26H26N2O2/c1-16(2)9-8-10-19-15-30-26-18(4)25(29)24(28-27-20-11-6-5-7-12-20)22-17(3)13-14-21(19)23(22)26/h5-7,9,11-15,29H,8,10H2,1-4H3/b28-27+
• InChIKey: BTBKPMBIGQALOE-BYYHNAKLSA-N
• XLogP: 8.06
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol?

The IUPAC name of 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol (CID 137189864) is 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol.

What is the SMILES notation for 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol?

The canonical SMILES for 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol is CC(C)=CCCC1=COc2c(C)c(O)c(/N=N/c3ccccc3)c3c(C)ccc1c23.

What is the InChIKey of 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol?

The InChIKey is BTBKPMBIGQALOE-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-16(2)9-8-10-19-15-30-26-18(4)25(29)24(28-27-20-11-6-5-7-12-20)22-17(3)13-14-21(19)23(22)26/h5-7,9,11-15,29H,8,10H2,1-4H3/b28-27+.

What are the key properties of 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol?

8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol has a molecular weight of 398.51 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,12-dimethyl-4-(4-methylpent-3-enyl)-10-phenyldiazenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaen-11-ol is sourced from PubChem (CID 137189864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).