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

• ChemBase ID: 220732
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(cc3)OC)OC)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C24H22O6/c1-12-9-20-22(14-5-4-6-15(14)24(26)30-20)23-21(12)16(25)11-18(29-23)13-7-8-17(27-2)19(10-13)28-3/h7-10,18H,4-6,11H2,1-3H3
• InChIKey: NRWWYUYODVUPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164276642
• PubChem CID: 42648654

CALCULATED PROPERTIES

• Acid pKa: 14.543428
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7797844
• LogD (pH = 7.4): 3.7797844
• Log P: 3.7797844
• Molar Refractivity: 110.2432 cm^3
• Polarizability: 42.426723 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