4-(2,5-dimethoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase ID: 221199
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c3c(C(=O)CC(O3)c3c(ccc(c3)OC)OC)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C)OC
• InChI: InChI=1S/C23H22O6/c1-11-8-19-21(12(2)13(3)23(25)29-19)22-20(11)16(24)10-18(28-22)15-9-14(26-4)6-7-17(15)27-5/h6-9,18H,10H2,1-5H3
• InChIKey: OZMCBFGZCOGUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-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-(2,5-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: 164277109
• PubChem CID: 42648747

CALCULATED PROPERTIES

• Acid pKa: 13.989895
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7989419
• LogD (pH = 7.4): 3.7989416
• Log P: 3.7989419
• Molar Refractivity: 107.4444 cm^3
• Polarizability: 41.30974 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