2-{2,4,9-trimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetic acid

• ChemBase ID: 207079
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c12c3c(c(c(=O)oc3cc(c1c(c(o2)C)c1ccccc1)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)c1ccccc1)C
• InChI: InChI=1S/C22H18O5/c1-11-9-16-19(12(2)15(10-17(23)24)22(25)27-16)21-18(11)20(13(3)26-21)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,23,24)
• InChIKey: YNPVAIAZJYNCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4,9-trimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetic acid
• IUPAC Traditional name: {2,4,9-trimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetic acid

Database IDs

• PubChem SID: 164262989
• PubChem CID: 1777970

CALCULATED PROPERTIES

• Acid pKa: 4.603884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1749234
• LogD (pH = 7.4): 1.3987901
• Log P: 4.121963
• Molar Refractivity: 100.6223 cm^3
• Polarizability: 40.59418 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