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

• ChemBase ID: 220013
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12c3c(C(=O)CC(O3)c3cc4c(OCO4)cc3)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: O=C1CC(Oc2c1c(C)cc1c2c(C)c(c(=O)o1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H18O6/c1-10-6-18-20(11(2)12(3)22(24)28-18)21-19(10)14(23)8-16(27-21)13-4-5-15-17(7-13)26-9-25-15/h4-7,16H,8-9H2,1-3H3
• InChIKey: KDTUYTMSDIWTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164275923
• PubChem CID: 17571874

CALCULATED PROPERTIES

• Acid pKa: 14.507907
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7375178
• LogD (pH = 7.4): 3.7375178
• Log P: 3.7375178
• Molar Refractivity: 100.2849 cm^3
• Polarizability: 38.75121 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds