7-methoxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 189885
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3
• InChIKey: JDNSAFIIOVPTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164245795
• PubChem CID: 706735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3206334
• LogD (pH = 7.4): 2.3206334
• Log P: 2.3206334
• Molar Refractivity: 56.6509 cm^3
• Polarizability: 21.896431 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds