methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 119762
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C15H16O5/c1-8-5-11(18-3)14-9(2)10(7-13(16)19-4)15(17)20-12(14)6-8/h5-6H,7H2,1-4H3
• InChIKey: APSIZFDHWDCUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetate
• Synonyms: methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

Database IDs

• PubChem SID: 162107900
• PubChem CID: 16394693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1042757
• LogD (pH = 7.4): 2.1042757
• Log P: 2.1042757
• Molar Refractivity: 72.7276 cm^3
• Polarizability: 28.144882 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds