1,3,6-trihydroxy-2,5-dimethoxy-8-methyl-9H-xanthen-9-one

• ChemBase ID: 305200
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c12c(c(=O)c3c(o1)cc(c(c3O)OC)O)c(cc(c2OC)O)C
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c1c(o2)c(OC)c(cc1C)O
• InChI: InChI=1S/C16H14O7/c1-6-4-7(17)15(22-3)16-10(6)12(19)11-9(23-16)5-8(18)14(21-2)13(11)20/h4-5,17-18,20H,1-3H3
• InChIKey: PWBCXOKCVLBBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trihydroxy-2,5-dimethoxy-8-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 1,3,6-trihydroxy-2,5-dimethoxy-8-methylxanthen-9-one
• Synonyms: Drimiopsin D

Database IDs

• CAS Number: 773850-91-2

CALCULATED PROPERTIES

• Acid pKa: 7.793212
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8948324
• LogD (pH = 7.4): 2.7384162
• Log P: 2.8970232
• Molar Refractivity: 80.7266 cm^3
• Polarizability: 30.699959 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder