9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 194617
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1cc(c(cc1)OC)OC)c3
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C23H21NO6/c1-12-11-23(2,3)24-19-15(12)9-14(10-16(19)20(25)21(24)26)30-22(27)13-6-7-17(28-4)18(8-13)29-5/h6-11H,1-5H3
• InChIKey: BDXQLRJYFWOUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164250527
• PubChem CID: 1601677

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5193918
• LogD (pH = 7.4): 3.5193918
• Log P: 3.5193918
• Molar Refractivity: 110.5324 cm^3
• Polarizability: 41.89168 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds