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

• ChemBase ID: 208041
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)OCC)C)cccc3
• Canonical SMILES: CCOC(=O)C(Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C18H16O6/c1-3-22-18(21)10(2)23-11-8-13(19)16-15(9-11)24-14-7-5-4-6-12(14)17(16)20/h4-10,19H,3H2,1-2H3
• InChIKey: XCDZWPBQYGQQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263951
• PubChem CID: 6216562

CALCULATED PROPERTIES

• Acid pKa: 9.514875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6978116
• LogD (pH = 7.4): 3.6945593
• Log P: 3.697853
• Molar Refractivity: 85.3566 cm^3
• Polarizability: 33.271168 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