1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one

• ChemBase ID: 305194
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c12c(c(=O)c3c(o1)cc(cc3O)O)c(cc(c2)O)C
• Canonical SMILES: Oc1cc(C)c2c(c1)oc1c(c2=O)c(O)cc(c1)O
• InChI: InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
• InChIKey: AQZHBCDRWFMXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one
• IUPAC Traditional name: norlichexanthone
• Synonyms: 1,3,6-Trihydroxy-8-methylxanthone; Norlichexanthone

Database IDs

• CAS Number: 20716-98-7

CALCULATED PROPERTIES

• Acid pKa: 7.2637515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2049685
• LogD (pH = 7.4): 2.762954
• Log P: 3.2123656
• Molar Refractivity: 67.8002 cm^3
• Polarizability: 25.59941 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder