1-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

• ChemBase ID: 304095
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(cc(c2c(c1)C=CC(O2)(C)C)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(O)c2c(c1)C=CC(O2)(C)C
• InChI: InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3
• InChIKey: ZGQPPXFOPXPHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-hydroxy-2,2-dimethylchromen-6-yl)ethanone
• Synonyms: 6-Acetyl-8-hydroxy-2,2-dimethylchromene; De-O-methylacetovanillochromene

Database IDs

• CAS Number: 67667-62-3

CALCULATED PROPERTIES

• Acid pKa: 9.269344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1278782
• LogD (pH = 7.4): 2.1221662
• Log P: 2.1279514
• Molar Refractivity: 62.8351 cm^3
• Polarizability: 23.653185 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder