4-{[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid

• ChemBase ID: 211045
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)O)cc1)c(ccc3)C
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C22H16O6/c1-12-3-2-4-16-20(24)19-17(23)9-15(10-18(19)28-21(12)16)27-11-13-5-7-14(8-6-13)22(25)26/h2-10,23H,11H2,1H3,(H,25,26)
• InChIKey: DXMMIWIPUFDPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxy]methyl}benzoic acid

Database IDs

• PubChem SID: 164266955
• PubChem CID: 6216990

CALCULATED PROPERTIES

• Acid pKa: 4.063011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5947542
• LogD (pH = 7.4): 1.9188486
• Log P: 5.043881
• Molar Refractivity: 102.1704 cm^3
• Polarizability: 38.798607 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds