ChemSpider 2D Image | 3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-2-oxopropanoate | C9H11O5

3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-2-oxopropanoate

  • Molecular FormulaC9H11O5
  • Average mass199.181 Da
  • Monoisotopic mass199.061203 Da
  • ChemSpider ID34999431

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-2-oxopropanoat [German] [ACD/IUPAC Name]
3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-2-oxopropanoate [ACD/IUPAC Name]
3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-2-yl]-2-oxopropanoate [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-2-propanoic acid, 5-hydroxy-α-oxo-, ion(1-), (1R,2S,5R,6S)- [ACD/Index Name]
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate
3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate
epoxy-4S-H4HPP
  • Miscellaneous

    • Chemical Class:

      A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic ac; id, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:84357
      A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:84357

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

Density:
Boiling Point: 391.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 161.0±13.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement