2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 126863
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: COc1cc(cc(c1O)OC)C(=O)CO
• Canonical SMILES: OCC(=O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
• InChIKey: ZTBAPEIDNUHRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: danielone
• Synonyms: 3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone; Danielone

Database IDs

• CAS Number: 90426-22-5
• PubChem SID: 162221190
• PubChem CID: 146167
• Chemspider ID: 128934
• Wikipedia Title: Danielone

CALCULATED PROPERTIES

• Acid pKa: 7.6231666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0915061
• LogD (pH = 7.4): -0.10675393
• Log P: 0.09473743
• Molar Refractivity: 53.0703 cm^3
• Polarizability: 20.4067 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true