6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 193243
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-16-6-9(2-4-12(16)18)15-8-13(19)11-7-10(17)3-5-14(11)21-15/h2-8,17-18H,1H3
• InChIKey: KKRDHOHXRPHWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164249153
• PubChem CID: 906479

CALCULATED PROPERTIES

• Acid pKa: 8.866596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2023978
• LogD (pH = 7.4): 2.187974
• Log P: 2.202583
• Molar Refractivity: 77.3962 cm^3
• Polarizability: 29.01068 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds