5,7-dihydroxy-2,6,8-trimethyl-4H-chromen-4-one

• ChemBase ID: 306232
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c(c2c(c1C)oc(cc2=O)C)O)C)O
• Canonical SMILES: Cc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O
• InChI: InChI=1S/C12H12O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h4,14-15H,1-3H3
• InChIKey: ODNMTIVRLHXQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2,6,8-trimethyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2,6,8-trimethylchromen-4-one
• Synonyms: 8-Methyleugenitol

Database IDs

• CAS Number: 41682-21-7

CALCULATED PROPERTIES

• Acid pKa: 7.3669353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9354405
• LogD (pH = 7.4): 2.6195524
• Log P: 2.9412653
• Molar Refractivity: 61.1514 cm^3
• Polarizability: 22.22322 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder