5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol

• ChemBase ID: 305949
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: c1(c(cc2c(c1)cc(o2)c1cc(cc(c1)O)O)O)OC
• Canonical SMILES: COc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C15H12O5/c1-19-15-5-9-4-13(20-14(9)7-12(15)18)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3
• InChIKey: STYZEEPLURADAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
• IUPAC Traditional name: 5-(6-hydroxy-5-methoxy-1-benzofuran-2-yl)benzene-1,3-diol
• Synonyms: Wittifuran X

Database IDs

• CAS Number: 1309478-07-6

CALCULATED PROPERTIES

• Acid pKa: 8.544056
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6308389
• LogD (pH = 7.4): 2.6008084
• Log P: 2.6312284
• Molar Refractivity: 72.3187 cm^3
• Polarizability: 29.984549 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder