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

• ChemBase ID: 119705
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)O)C)c(co3)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C16H14O5/c1-7-4-11-14(15-13(7)8(2)6-20-15)9(3)10(5-12(17)18)16(19)21-11/h4,6H,5H2,1-3H3,(H,17,18)
• InChIKey: KUVFVDPDNSDQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107878
• PubChem CID: 1767780

CALCULATED PROPERTIES

• Acid pKa: 4.4534497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7061123
• LogD (pH = 7.4): -0.057636965
• Log P: 2.7885978
• Molar Refractivity: 75.3776 cm^3
• Polarizability: 29.649708 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds