6-acetyl-4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 220666
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c(c(c(cc2oc(=O)cc1CC)C)C(=O)C)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(O)c(c(c2)C)C(=O)C
• InChI: InChI=1S/C14H14O4/c1-4-9-6-11(16)18-10-5-7(2)12(8(3)15)14(17)13(9)10/h5-6,17H,4H2,1-3H3
• InChIKey: KQEUQJGEPXQWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-4-ethyl-5-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164276576
• PubChem CID: 42506682

CALCULATED PROPERTIES

• Acid pKa: 8.31348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944165
• LogD (pH = 7.4): 2.8952396
• Log P: 2.9448264
• Molar Refractivity: 67.8565 cm^3
• Polarizability: 25.502563 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds