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

• ChemBase ID: 59970
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C15H12O5/c1-7-6-19-12-5-13-10(3-9(7)12)8(2)11(4-14(16)17)15(18)20-13/h3,5-6H,4H2,1-2H3,(H,16,17)
• InChIKey: GZTDMFIUPUXXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• Synonyms: (3,5-Dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-acetic acid; 2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

Database IDs

• MDL Number: MFCD03681290
• PubChem SID: 162064733
• PubChem CID: 929616

CALCULATED PROPERTIES

• Acid pKa: 4.3249764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0739733
• LogD (pH = 7.4): -0.66949236
• Log P: 2.2751763
• Molar Refractivity: 70.3364 cm^3
• Polarizability: 27.886784 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds