5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O6 — CID 91547659

About 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 91547659) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 91547659
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: CC(C)=CCCC(C)(O)C(O)CCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
• InChI: InChI=1S/C28H36N2O6/c1-17(2)7-6-13-28(4,36)24(34)11-10-18(3)12-14-30-21-15-19(31)16-23(33)26(21)29-25-20(27(30)35)8-5-9-22(25)32/h5,7-9,12,15-16,24,29,31-34,36H,6,10-11,13-14H2,1-4H3
• InChIKey: WUGFKQOAXMYHNO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 133.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 91547659) is 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCCC(C)(O)C(O)CCC(C)=CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.

What is the InChIKey of 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is WUGFKQOAXMYHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-17(2)7-6-13-28(4,36)24(34)11-10-18(3)12-14-30-21-15-19(31)16-23(33)26(21)29-25-20(27(30)35)8-5-9-22(25)32/h5,7-9,12,15-16,24,29,31-34,36H,6,10-11,13-14H2,1-4H3.

What are the key properties of 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 496.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dienyl)-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91547659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).