1-hydroxy-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-9H-xanthen-9-one

• ChemBase ID: 208235
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)c1ccccc1)C)cccc3
• Canonical SMILES: O=C(c1ccccc1)C(Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C22H16O5/c1-13(21(24)14-7-3-2-4-8-14)26-15-11-17(23)20-19(12-15)27-18-10-6-5-9-16(18)22(20)25/h2-13,23H,1H3
• InChIKey: VYCRPVANARMKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264145
• PubChem CID: 6216585

CALCULATED PROPERTIES

• Acid pKa: 9.517798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.949349
• LogD (pH = 7.4): 4.9461184
• Log P: 4.9493904
• Molar Refractivity: 99.656 cm^3
• Polarizability: 38.43193 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