ChemSpider 2D Image | [(4R,5S,6R)-4,5,6-Trihydroxy-3-oxo-1-cyclohexen-1-yl]methyl phosphate | C7H9O8P

[(4R,5S,6R)-4,5,6-Trihydroxy-3-oxo-1-cyclohexen-1-yl]methyl phosphate

  • Molecular FormulaC7H9O8P
  • Average mass252.116 Da
  • Monoisotopic mass252.004593 Da
  • ChemSpider ID58167453

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(4R,5S,6R)-4,5,6-Trihydroxy-3-oxo-1-cyclohexen-1-yl]methyl phosphate [ACD/IUPAC Name]
[(4R,5S,6R)-4,5,6-Trihydroxy-3-oxo-1-cyclohexen-1-yl]methylphosphat [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4,5,6-trihydroxy-3-[(phosphonooxy)methyl]-, ion(2-), (4R,5S,6R)- [ACD/Index Name]
Phosphate de [(4R,5S,6R)-4,5,6-trihydroxy-3-oxo-1-cyclohexén-1-yl]méthyle [French] [ACD/IUPAC Name]
[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohex-1-en-1-yl]methyl phosphate
valienone 7-phosphate
valienone 7-phosphate(2-)
  • Miscellaneous

    • Chemical Class:

      An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3. ChEBI CHEBI:111522

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

Density:
Boiling Point: 556.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.27
ACD/LogD (pH 5.5): -6.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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