6-acetyl-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 119809
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(c(c1O)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O4/c1-6-7(2)14(17)18-13-8(3)12(16)11(9(4)15)5-10(6)13/h5,16H,1-4H3
• InChIKey: HEHXCMGRMMXWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-7-hydroxy-3,4,8-trimethylchromen-2-one
• Synonyms: 6-acetyl-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

Database IDs

• PubChem SID: 162108003
• PubChem CID: 17571564

CALCULATED PROPERTIES

• Acid pKa: 8.841573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.895612
• LogD (pH = 7.4): 2.8804898
• Log P: 2.8958082
• Molar Refractivity: 67.6126 cm^3
• Polarizability: 25.501696 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds