8-hydroxy-6,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 304897
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: c1(c(c(c2c(c1)ccc(=O)o2)O)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1O)oc(=O)cc2
• InChI: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3
• InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-6,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-hydroxy-6,7-dimethoxychromen-2-one
• Synonyms: Fraxidin

Database IDs

• CAS Number: 525-21-3

CALCULATED PROPERTIES

• Acid pKa: 10.734753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8144493
• LogD (pH = 7.4): 1.8142526
• Log P: 1.8144518
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 21.411713 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder