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

• ChemBase ID: 209867
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OCC=C)cccc3
• Canonical SMILES: C=CCOC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C18H14O6/c1-2-7-22-16(20)10-23-11-8-13(19)17-15(9-11)24-14-6-4-3-5-12(14)18(17)21/h2-6,8-9,19H,1,7,10H2
• InChIKey: ZQRQZWIFAGTNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265777
• PubChem CID: 6216777

CALCULATED PROPERTIES

• Acid pKa: 9.519249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5034895
• LogD (pH = 7.4): 3.50027
• Log P: 3.5035307
• Molar Refractivity: 85.2768 cm^3
• Polarizability: 33.02501 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds