1-hydroxy-3-(2-oxo-2-phenylethoxy)-9H-xanthen-9-one

• ChemBase ID: 208938
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1ccccc1)cccc3
• Canonical SMILES: O=C(c1ccccc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C21H14O5/c22-16-10-14(25-12-17(23)13-6-2-1-3-7-13)11-19-20(16)21(24)15-8-4-5-9-18(15)26-19/h1-11,22H,12H2
• InChIKey: IQWZSZFWAWILPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(2-oxo-2-phenylethoxy)-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-3-(2-oxo-2-phenylethoxy)xanthen-9-one

Database IDs

• PubChem SID: 164264848
• PubChem CID: 6216675

CALCULATED PROPERTIES

• Acid pKa: 9.522158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.380585
• LogD (pH = 7.4): 4.3773866
• Log P: 4.380626
• Molar Refractivity: 95.1621 cm^3
• Polarizability: 36.591946 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds