6-hydroxy-5,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 304241
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: c1(c(cc2c(c1OC)ccc(=O)o2)OC)O
• Canonical SMILES: COc1cc2oc(=O)ccc2c(c1O)OC
• InChI: InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3
• InChIKey: PBPNOAHYDPHKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-5,7-dimethoxychromen-2-one
• Synonyms: 6-Hydroxy-5,7-dimethoxycoumarin; Fraxinol

Database IDs

• CAS Number: 486-28-2

CALCULATED PROPERTIES

• Acid pKa: 9.293884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1643825
• LogD (pH = 7.4): 1.1589823
• Log P: 1.1644517
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 21.41146 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder