6-hydroxy-2-methyl-9H-xanthen-9-one

• ChemBase ID: 85273
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: o1c2cc(ccc2c(=O)c2c1ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c(o2)cc(cc1)O
• InChI: InChI=1S/C14H10O3/c1-8-2-5-12-11(6-8)14(16)10-4-3-9(15)7-13(10)17-12/h2-7,15H,1H3
• InChIKey: JIXRMWNSKAVBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 6-hydroxy-2-methylxanthen-9-one
• Synonyms: 6-hydroxy-2-methyl-9H-9-xanthenone

Database IDs

• MDL Number: MFCD01313129
• PubChem SID: 162072389
• PubChem CID: 5871451

CALCULATED PROPERTIES

• Acid pKa: 7.48245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.165029
• LogD (pH = 7.4): 2.9102252
• Log P: 3.1694963
• Molar Refractivity: 63.8384 cm^3
• Polarizability: 24.346445 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true