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

• ChemBase ID: 220590
• Molecular Formular: C25H24O7
• Molecular Mass: 436.45386
• Monoisotopic Mass: 436.15220311
• SMILES: c12c3c(C(=O)CC(O3)c3c(c(c(cc3)OC)OC)OC)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H24O7/c1-12-10-19-21(13-6-5-7-14(13)25(27)32-19)24-20(12)16(26)11-18(31-24)15-8-9-17(28-2)23(30-4)22(15)29-3/h8-10,18H,5-7,11H2,1-4H3
• InChIKey: JDWNATUWKYSSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-(2,3,4-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-(2,3,4-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: 164276500
• PubChem CID: 42648624

CALCULATED PROPERTIES

• Acid pKa: 14.171901
• 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: 44.96349 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