1,3-dihydroxy-7-methoxy-9H-xanthen-9-one

• ChemBase ID: 59723
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O
• InChI: InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
• InChIKey: FVIYCYAHKMJVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-7-methoxy-9H-xanthen-9-one
• IUPAC Traditional name: isogentisin
• Synonyms: 1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one

Database IDs

• CAS Number: 491-64-5
• MDL Number: MFCD00210570
• PubChem SID: 162064486
• PubChem CID: 5281640

CALCULATED PROPERTIES

• Acid pKa: 6.4577775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7806127
• LogD (pH = 7.4): 1.8566061
• Log P: 2.8448384
• Molar Refractivity: 67.2413 cm^3
• Polarizability: 25.74148 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false