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

• ChemBase ID: 119706
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)O)C)C)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C17H16O5/c1-7-5-12-15(16-14(7)8(2)10(4)21-16)9(3)11(6-13(18)19)17(20)22-12/h5H,6H2,1-4H3,(H,18,19)
• InChIKey: WXSGUOVEIIVWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107745
• PubChem CID: 1774722

CALCULATED PROPERTIES

• Acid pKa: 4.543217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.987032
• LogD (pH = 7.4): 0.21444668
• Log P: 2.9881592
• Molar Refractivity: 80.5273 cm^3
• Polarizability: 31.40993 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