benzyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase ID: 210320
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OCc1ccccc1)cccc3
• Canonical SMILES: O=C(OCc1ccccc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C22H16O6/c23-17-10-15(26-13-20(24)27-12-14-6-2-1-3-7-14)11-19-21(17)22(25)16-8-4-5-9-18(16)28-19/h1-11,23H,12-13H2
• InChIKey: JJQXIGGGPVIKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate
• IUPAC Traditional name: benzyl 2-[(1-hydroxy-9-oxoxanthen-3-yl)oxy]acetate

Database IDs

• PubChem SID: 164266230
• PubChem CID: 5741044

CALCULATED PROPERTIES

• Acid pKa: 9.519249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4967127
• LogD (pH = 7.4): 4.493493
• Log P: 4.496754
• Molar Refractivity: 100.7267 cm^3
• Polarizability: 39.15259 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds