1-hydroxy-3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-9H-xanthen-9-one

• ChemBase ID: 210736
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC/C=C/c1ccccc1)cccc3
• Canonical SMILES: Oc1cc(OC/C=C/c2ccccc2)cc2c1c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C22H16O4/c23-18-13-16(25-12-6-9-15-7-2-1-3-8-15)14-20-21(18)22(24)17-10-4-5-11-19(17)26-20/h1-11,13-14,23H,12H2/b9-6+
• InChIKey: KXJYFKGWYXKESA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}xanthen-9-one

Database IDs

• PubChem SID: 164266646
• PubChem CID: 6216926

CALCULATED PROPERTIES

• Acid pKa: 9.527328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.482752
• LogD (pH = 7.4): 5.4795914
• Log P: 5.4827924
• Molar Refractivity: 100.1916 cm^3
• Polarizability: 38.21924 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds