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

• ChemBase ID: 119698
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C22H18O5/c1-11-15-9-17-19(14-7-5-4-6-8-14)13(3)26-21(17)12(2)20(15)27-22(25)16(11)10-18(23)24/h4-9H,10H2,1-3H3,(H,23,24)
• InChIKey: LLOIYQYEJQJNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107741
• PubChem CID: 2987427

CALCULATED PROPERTIES

• Acid pKa: 4.4504967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.036777
• LogD (pH = 7.4): 1.2733921
• Log P: 4.121963
• Molar Refractivity: 100.6223 cm^3
• Polarizability: 40.59292 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