1-hydroxy-3-(2-oxopropoxy)-9H-xanthen-9-one

• ChemBase ID: 214125
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)C)cccc3
• Canonical SMILES: CC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C16H12O5/c1-9(17)8-20-10-6-12(18)15-14(7-10)21-13-5-3-2-4-11(13)16(15)19/h2-7,18H,8H2,1H3
• InChIKey: LMEJHZDJNIBACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270035
• PubChem CID: 6221904

CALCULATED PROPERTIES

• Acid pKa: 9.52267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9559715
• LogD (pH = 7.4): 2.952777
• Log P: 2.9560125
• Molar Refractivity: 74.8961 cm^3
• Polarizability: 28.882444 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