methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 59607
• Molecular Formular: C13H12O6
• Molecular Mass: 264.23078
• Monoisotopic Mass: 264.0633881
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)O)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)O
• InChI: InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3
• InChIKey: IHXHDAMLAGCPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(6,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
• Synonyms: Methyl (6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

Database IDs

• MDL Number: MFCD06763105
• PubChem SID: 162064370
• PubChem CID: 5513704

CALCULATED PROPERTIES

• Acid pKa: 7.8458023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1394545
• LogD (pH = 7.4): 1.0095104
• Log P: 1.141395
• Molar Refractivity: 65.185 cm^3
• Polarizability: 25.141209 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds