4-(2H-1,3-benzodioxol-5-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

• ChemBase ID: 221152
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c12c3c(C(=O)CC(O3)c3cc4c(OCO4)cc3)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: O=C1CC(Oc2c1c(C)cc1c2c2CCCc2c(=O)o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18O6/c1-11-7-19-21(13-3-2-4-14(13)23(25)29-19)22-20(11)15(24)9-17(28-22)12-5-6-16-18(8-12)27-10-26-16/h5-8,17H,2-4,9-10H2,1H3
• InChIKey: QSKOPJUOXHJJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

Database IDs

• PubChem SID: 164277062
• PubChem CID: 24280073

CALCULATED PROPERTIES

• Acid pKa: 14.506456
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7183604
• LogD (pH = 7.4): 3.7183604
• Log P: 3.7183604
• Molar Refractivity: 103.0837 cm^3
• Polarizability: 39.866596 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