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

• ChemBase ID: 214031
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)C)C)cccc3
• Canonical SMILES: CC(=O)C(Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C17H14O5/c1-9(18)10(2)21-11-7-13(19)16-15(8-11)22-14-6-4-3-5-12(14)17(16)20/h3-8,10,19H,1-2H3
• InChIKey: JIGXNVLFNIAKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269941
• PubChem CID: 6221882

CALCULATED PROPERTIES

• Acid pKa: 9.518312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5247355
• LogD (pH = 7.4): 3.5215087
• Log P: 3.5247767
• Molar Refractivity: 79.39 cm^3
• Polarizability: 30.717943 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds