2-[5,9-dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase ID: 206798
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)C
• InChI: InChI=1S/C22H18O5/c1-11-4-6-14(7-5-11)18-10-26-20-13(3)21-15(8-17(18)20)12(2)16(9-19(23)24)22(25)27-21/h4-8,10H,9H2,1-3H3,(H,23,24)
• InChIKey: GWVSDPPZUZTSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5,9-dimethyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC Traditional name: [5,9-dimethyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

Database IDs

• PubChem SID: 164262708
• PubChem CID: 1777231

CALCULATED PROPERTIES

• Acid pKa: 4.524732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4180658
• LogD (pH = 7.4): 1.6469479
• Log P: 4.435823
• Molar Refractivity: 100.5138 cm^3
• Polarizability: 40.59369 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds