9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 221145
• Molecular Formular: C25H24O7
• Molecular Mass: 436.45386
• Monoisotopic Mass: 436.15220311
• SMILES: c12c3c(c(=O)oc2cc(c(c1O)C(=O)/C=C/c1c(cc(c(c1)OC)OC)OC)C)CCC3
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2)OC
• InChI: InChI=1S/C25H24O7/c1-13-10-21-23(15-6-5-7-16(15)25(28)32-21)24(27)22(13)17(26)9-8-14-11-19(30-3)20(31-4)12-18(14)29-2/h8-12,27H,5-7H2,1-4H3/b9-8+
• InChIKey: LACOCQAQAUXRNF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164277055
• PubChem CID: 42507267

CALCULATED PROPERTIES

• Acid pKa: 6.339903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7049236
• LogD (pH = 7.4): 3.7046816
• Log P: 4.763069
• Molar Refractivity: 120.2172 cm^3
• Polarizability: 45.443783 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds