1,3,6,7-tetrahydroxy-9H-xanthen-9-one

• ChemBase ID: 305493
• Molecular Formular: C13H8O6
• Molecular Mass: 260.19902
• Monoisotopic Mass: 260.03208798
• SMILES: c1(c(cc2c(c1)c(=O)c1c(o2)cc(cc1O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O
• InChI: InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
• InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,7-tetrahydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 1,3,6,7-tetrahydroxyxanthone
• Synonyms: Mangiferitin; Norathyriol

Database IDs

• CAS Number: 3542-72-1

CALCULATED PROPERTIES

• Acid pKa: 7.248768
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.387727
• LogD (pH = 7.4): 1.9340086
• Log P: 2.3953788
• Molar Refractivity: 64.7399 cm^3
• Polarizability: 24.496 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0