2-[3-(3,4-dimethoxyphenyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl]acetic acid

• ChemBase ID: 216868
• Molecular Formular: C23H20O7
• Molecular Mass: 408.4007
• Monoisotopic Mass: 408.12090298
• SMILES: c1(c2c3c(c(co3)c3cc(c(cc3)OC)OC)c(cc2oc(=O)c1CC(=O)O)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c1c(C)cc1c2c(C)c(c(=O)o1)CC(=O)O
• InChI: InChI=1S/C23H20O7/c1-11-7-18-21(12(2)14(9-19(24)25)23(26)30-18)22-20(11)15(10-29-22)13-5-6-16(27-3)17(8-13)28-4/h5-8,10H,9H2,1-4H3,(H,24,25)
• InChIKey: GVIHBLNXAZESGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxyphenyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl]acetic acid
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-8-yl]acetic acid

Database IDs

• PubChem SID: 164272778
• PubChem CID: 8016393

CALCULATED PROPERTIES

• Acid pKa: 4.492885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.560496
• LogD (pH = 7.4): 0.7923334
• Log P: 3.6070592
• Molar Refractivity: 108.399 cm^3
• Polarizability: 43.85751 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds