methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 120141
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(o2)C(=O)OC
• InChI: InChI=1S/C12H10O5/c1-15-7-3-4-10-8(5-7)9(13)6-11(17-10)12(14)16-2/h3-6H,1-2H3
• InChIKey: GRWMLAOSXHIVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-4-oxochromene-2-carboxylate
• Synonyms: methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate

Database IDs

• PubChem SID: 162214494
• PubChem CID: 50850109

CALCULATED PROPERTIES

• Acid pKa: 11.859496
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5186632
• LogD (pH = 7.4): 1.5186621
• Log P: 1.5186632
• Molar Refractivity: 59.8257 cm^3
• Polarizability: 22.639704 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds