2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 183241
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H16O7/c1-11-19(12-2-5-15-17(8-12)25-7-6-24-15)20(23)14-4-3-13(9-16(14)27-11)26-10-18(21)22/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
• InChIKey: HHMUKCKXPQDWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164239151
• PubChem CID: 984099

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.087094374
• LogD (pH = 7.4): -1.1011935
• Log P: 2.3730857
• Molar Refractivity: 95.0645 cm^3
• Polarizability: 36.355015 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.0026286
• H Acceptors: 7
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds