1,6,7-trihydroxy-9H-xanthen-9-one

• ChemBase ID: 305539
• Molecular Formular: C13H8O5
• Molecular Mass: 244.19962
• Monoisotopic Mass: 244.03717336
• SMILES: c1(c(cc2c(c1)c(=O)c1c(o2)cccc1O)O)O
• Canonical SMILES: Oc1cc2c(cc1O)oc1c(c2=O)c(O)ccc1
• InChI: InChI=1S/C13H8O5/c14-7-2-1-3-10-12(7)13(17)6-4-8(15)9(16)5-11(6)18-10/h1-5,14-16H
• InChIKey: SIYGDHCRSSTGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7-trihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 1,6,7-trihydroxyxanthen-9-one
• Synonyms: 1,6,7-Trihydroxyxanthone

Database IDs

• CAS Number: 25577-04-2

CALCULATED PROPERTIES

• Acid pKa: 7.488345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.694536
• LogD (pH = 7.4): 2.4266646
• Log P: 2.6989443
• Molar Refractivity: 62.759 cm^3
• Polarizability: 23.842188 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder