3-(2-hydroxy-4,6-dimethoxybenzoyl)benzene-1,2-diol

• ChemBase ID: 304754
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: c1(cccc(c1O)C(=O)c1c(cc(cc1OC)OC)O)O
• Canonical SMILES: COc1cc(O)c(c(c1)OC)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C15H14O6/c1-20-8-6-11(17)13(12(7-8)21-2)15(19)9-4-3-5-10(16)14(9)18/h3-7,16-18H,1-2H3
• InChIKey: IYKKVJSOAPKTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethoxybenzoyl)benzene-1,2-diol
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethoxybenzoyl)benzene-1,2-diol
• Synonyms: 2,2',3'-Trihydroxy-4,6-dimethoxybenzophenone

Database IDs

• CAS Number: 219861-73-1

CALCULATED PROPERTIES

• Acid pKa: 6.8924265
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4893064
• LogD (pH = 7.4): 2.7078772
• Log P: 3.5065603
• Molar Refractivity: 75.5026 cm^3
• Polarizability: 28.881054 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder