1-hydroxy-5-methyl-3-(2-oxo-2-phenylethoxy)-9H-xanthen-9-one

• ChemBase ID: 213183
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1ccccc1)c(ccc3)C
• Canonical SMILES: O=C(c1ccccc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C22H16O5/c1-13-6-5-9-16-21(25)20-17(23)10-15(11-19(20)27-22(13)16)26-12-18(24)14-7-3-2-4-8-14/h2-11,23H,12H2,1H3
• InChIKey: YADKBBDSWLQPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5-methyl-3-(2-oxo-2-phenylethoxy)-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-5-methyl-3-(2-oxo-2-phenylethoxy)xanthen-9-one

Database IDs

• PubChem SID: 164269093
• PubChem CID: 6236093

CALCULATED PROPERTIES

• Acid pKa: 9.5214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8940063
• LogD (pH = 7.4): 4.8908024
• Log P: 4.8940473
• Molar Refractivity: 100.2033 cm^3
• Polarizability: 38.35661 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