1,3-dihydroxy-5-methyl-9H-xanthen-9-one

• ChemBase ID: 59725
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)c(ccc3)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C14H10O4/c1-7-3-2-4-9-13(17)12-10(16)5-8(15)6-11(12)18-14(7)9/h2-6,15-16H,1H3
• InChIKey: KRVDRUAUZUPZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-5-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 1,3-dihydroxy-5-methylxanthen-9-one
• Synonyms: 1,3-Dihydroxy-5-methyl-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD06766389
• PubChem SID: 162064488
• PubChem CID: 6217392

CALCULATED PROPERTIES

• Acid pKa: 7.6132402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5126216
• LogD (pH = 7.4): 3.3102605
• Log P: 3.515931
• Molar Refractivity: 65.8193 cm^3
• Polarizability: 24.965616 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds