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

• ChemBase ID: 304717
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c1(ccc2c(c1)c(=O)c1c(o2)cccc1O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O
• InChI: InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
• InChIKey: KDXFPEKLLFWHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: euxanthone
• Synonyms: 1,7-Dihydroxyxanthone; Euxanthone

Database IDs

• CAS Number: 529-61-3

CALCULATED PROPERTIES

• Acid pKa: 8.332703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0018764
• LogD (pH = 7.4): 2.9541972
• Log P: 3.0025096
• Molar Refractivity: 60.7781 cm^3
• Polarizability: 23.202768 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder