1,3-dihydroxy-6-methyl-9H-xanthen-9-one

• ChemBase ID: 59554
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)oc1c(c2=O)c(O)cc(c1)O
• InChI: InChI=1S/C14H10O4/c1-7-2-3-9-11(4-7)18-12-6-8(15)5-10(16)13(12)14(9)17/h2-6,15-16H,1H3
• InChIKey: USPLYEBEGSRMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-6-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 1,3-dihydroxy-6-methylxanthen-9-one
• Synonyms: 1,3-Dihydroxy-6-methyl-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD11108885
• PubChem SID: 162064317
• PubChem CID: 13031894

CALCULATED PROPERTIES

• Acid pKa: 6.4661283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.450462
• LogD (pH = 7.4): 2.532814
• Log P: 3.515931
• Molar Refractivity: 65.8193 cm^3
• Polarizability: 24.96466 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false