methyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 191527
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C11H8O5/c1-15-10(13)8-4-6-2-3-7(12)5-9(6)16-11(8)14/h2-5,12H,1H3
• InChIKey: UDRWUSXZHQTTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 7-hydroxy-2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164247437
• PubChem CID: 5416969

CALCULATED PROPERTIES

• Acid pKa: 7.672209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.443372
• LogD (pH = 7.4): 1.2618393
• Log P: 1.4462647
• Molar Refractivity: 54.3729 cm^3
• Polarizability: 20.829468 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds