1-hydroxy-2,3,4,7-tetramethoxy-9H-xanthen-9-one

• ChemBase ID: 306297
• Molecular Formular: C17H16O7
• Molecular Mass: 332.30474
• Monoisotopic Mass: 332.08960285
• SMILES: c12c(c(=O)c3c(o1)c(c(c(c3O)OC)OC)OC)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(o2)c(OC)c(c(c1O)OC)OC
• InChI: InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3
• InChIKey: MIPXRVRWIMVNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,3,4,7-tetramethoxy-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-2,3,4,7-tetramethoxyxanthen-9-one
• Synonyms: 1-Hydroxy-2,3,4,7-tetramethoxyxanthone

Database IDs

• CAS Number: 14103-09-4

CALCULATED PROPERTIES

• Acid pKa: 9.431551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6753395
• LogD (pH = 7.4): 2.6714032
• Log P: 2.6753898
• Molar Refractivity: 84.65 cm^3
• Polarizability: 32.737038 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder