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

• ChemBase ID: 210189
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)O)cc1)cccc3
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C21H14O6/c22-16-9-14(26-11-12-5-7-13(8-6-12)21(24)25)10-18-19(16)20(23)15-3-1-2-4-17(15)27-18/h1-10,22H,11H2,(H,24,25)
• InChIKey: VVGDKPAICMUBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266099
• PubChem CID: 6216810

CALCULATED PROPERTIES

• Acid pKa: 4.063011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.081333
• LogD (pH = 7.4): 1.4054328
• Log P: 4.53046
• Molar Refractivity: 97.1292 cm^3
• Polarizability: 37.036392 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds