1,5-dihydroxy-3-methoxy-9H-xanthen-9-one

• ChemBase ID: 304768
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c12c(c(=O)c3c(o1)cc(cc3O)OC)cccc2O
• Canonical SMILES: COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O
• InChI: InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3
• InChIKey: IQIGECASJMDDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dihydroxy-3-methoxy-9H-xanthen-9-one
• IUPAC Traditional name: mesuaxanthone A
• Synonyms: 1,5-Dihydroxy-3-methoxyxanthone; Mesuaxanthone A

Database IDs

• CAS Number: 3561-81-7

CALCULATED PROPERTIES

• Acid pKa: 7.749654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8424172
• LogD (pH = 7.4): 2.6747067
• Log P: 2.8448384
• Molar Refractivity: 67.2413 cm^3
• Polarizability: 25.743595 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder