2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one

• ChemBase ID: 107691
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: Cc1c2cc(O)c(=O)cc2oc2c1cc(O)c(O)c2
• Canonical SMILES: Oc1cc2c(cc1O)oc1c(c2C)cc(c(=O)c1)O
• InChI: InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
• InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trihydroxy-9-methyl-3H-xanthen-3-one
• IUPAC Traditional name: 2,6,7-trihydroxy-9-methylxanthen-3-one
• Synonyms: 9-METHYL-2,3,7-TRIHYDROXY-6-FLUORONE

Database IDs

• CAS Number: 5407-46-5
• PubChem SID: 162093776
• PubChem CID: 72721

CALCULATED PROPERTIES

• Acid pKa: 6.607448
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6684016
• LogD (pH = 7.4): 1.4884452
• Log P: 1.6712196
• Molar Refractivity: 70.834 cm^3
• Polarizability: 25.564995 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204604

MP Biomedicals Rare Chemical collection