3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid

• ChemBase ID: 119701
• Molecular Formular: C23H20O5
• Molecular Mass: 376.4019
• Monoisotopic Mass: 376.13107374
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C23H20O5/c1-12-16(9-10-19(24)25)23(26)28-21-13(2)22-18(11-17(12)21)20(14(3)27-22)15-7-5-4-6-8-15/h4-8,11H,9-10H2,1-3H3,(H,24,25)
• InChIKey: UODLKUHOWBRKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid
• Synonyms: 3-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

Database IDs

• PubChem SID: 162107743
• PubChem CID: 1796094

CALCULATED PROPERTIES

• Acid pKa: 4.64875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.658964
• LogD (pH = 7.4): 1.8814493
• Log P: 4.5665317
• Molar Refractivity: 105.2233 cm^3
• Polarizability: 42.437458 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds