4-(3,4-dimethoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase ID: 220176
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(cc3)OC)OC)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccc(cc1OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C23H22O6/c1-11-8-19-21(12(2)13(3)23(25)29-19)22-20(11)15(24)10-17(28-22)14-6-7-16(26-4)18(9-14)27-5/h6-9,17H,10H2,1-5H3
• InChIKey: QLJFDIFWIBKIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

Database IDs

• PubChem SID: 164276086
• PubChem CID: 17572010

CALCULATED PROPERTIES

• Acid pKa: 14.544879
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7989419
• LogD (pH = 7.4): 3.7989419
• Log P: 3.7989419
• Molar Refractivity: 107.4444 cm^3
• Polarizability: 41.31183 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds