ChemSpider 2D Image | 2-(4-Hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)-4-hexenoate | C17H20O5

2-(4-Hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)-4-hexenoate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID34999786

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,4E)-4-Formyl-3-(2-oxoéthyl)-4-hexénoate de 2-(4-hydroxyphényl)éthyle [French] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)-4-hexenoate [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl-(3S,4E)-4-formyl-3-(2-oxoethyl)-4-hexenoat [German] [ACD/IUPAC Name]
4-Hexenoic acid, 4-formyl-3-(2-oxoethyl)-, 2-(4-hydroxyphenyl)ethyl ester, (3S,4E)- [ACD/Index Name]
(-)-deacetoxy ligstroside aglycon
(-)-deacetoxy ligstroside aglycone
(-)-Oleocanthal
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
289030-99-5 [RN]
deacetoxy ligstroside aglycon
More...
  • Miscellaneous

    • Chemical Class:

      A carboxylic ester that is the 2-(<ital>p</ital>-hydroxyphenyl)ethyl ester of (3<stereo>S</stereo>)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear wheth er the natural product is a mixture of <stereo>E</stereo>/<stereo>Z</stereo> isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. ChEBI CHEBI:85673
      A carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear wheth; er the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been; performed using a mixture. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85673
      A carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mi xture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. ChEBI CHEBI:85673

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 500.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 180.7±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.76
ACD/KOC (pH 5.5): 450.35
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.65
ACD/KOC (pH 7.4): 448.97
Polar Surface Area: 81 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 261.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement