ethyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase ID: 208034
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OCC)cccc3
• Canonical SMILES: CCOC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C17H14O6/c1-2-21-15(19)9-22-10-7-12(18)16-14(8-10)23-13-6-4-3-5-11(13)17(16)20/h3-8,18H,2,9H2,1H3
• InChIKey: MNDDVNNUUPBREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263944
• PubChem CID: 6216560

CALCULATED PROPERTIES

• Acid pKa: 9.51925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1290476
• LogD (pH = 7.4): 3.125828
• Log P: 3.1290889
• Molar Refractivity: 80.8627 cm^3
• Polarizability: 31.438164 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds