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

• ChemBase ID: 220967
• Molecular Formular: C25H24O7
• Molecular Mass: 436.45386
• Monoisotopic Mass: 436.15220311
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(c(c3)OC)OC)OC)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H24O7/c1-12-8-18-22(14-6-5-7-15(14)25(27)32-18)24-21(12)16(26)11-17(31-24)13-9-19(28-2)23(30-4)20(10-13)29-3/h8-10,17H,5-7,11H2,1-4H3
• InChIKey: OGAAXLDNNNRKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-(3,4,5-trimethoxyphenyl)-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: 8-methyl-4-(3,4,5-trimethoxyphenyl)-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: 164276877
• PubChem CID: 42648708

CALCULATED PROPERTIES

• Acid pKa: 14.435293
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6221132
• LogD (pH = 7.4): 3.6221132
• Log P: 3.6221132
• Molar Refractivity: 116.7064 cm^3
• Polarizability: 44.96321 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds