methyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 59964
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)OC
• Canonical SMILES: Cc1c(CC(=O)OC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C14H14O5/c1-7-9-4-5-11(15)8(2)13(9)19-14(17)10(7)6-12(16)18-3/h4-5,15H,6H2,1-3H3
• InChIKey: VHNZFXKDCIJJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
• Synonyms: Methyl (7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

Database IDs

• MDL Number: MFCD03146921
• PubChem SID: 162064727
• PubChem CID: 5408212

CALCULATED PROPERTIES

• Acid pKa: 8.211627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9575438
• LogD (pH = 7.4): 1.8964562
• Log P: 1.9583818
• Molar Refractivity: 68.2453 cm^3
• Polarizability: 26.243261 Å^3
• Polar Surface Area: 72.83 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