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

• ChemBase ID: 194293
• Molecular Formular: C26H25NO7
• Molecular Mass: 463.4792
• Monoisotopic Mass: 463.16310215
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(c3)OC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)Oc2cc3C(=CC(N4c3c(c2)C(=O)C4=O)(C)C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H25NO7/c1-14-13-26(2,3)27-22-17(14)11-16(12-18(22)23(29)25(27)30)34-21(28)8-7-15-9-19(31-4)24(33-6)20(10-15)32-5/h7-13H,1-6H3/b8-7+
• InChIKey: WACMYJVKHCGUNV-BQYQJAHWSA-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 (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• 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 (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164250203
• PubChem CID: 1606824

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9003115
• LogD (pH = 7.4): 3.9003115
• Log P: 3.9003115
• Molar Refractivity: 126.7413 cm^3
• Polarizability: 47.95344 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds