ChemSpider 2D Image | 1-O-[(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoyl]-beta-D-glucopyranuronate | C23H27O12

1-O-[(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoyl]-β-D-glucopyranuronate

  • Molecular FormulaC23H27O12
  • Average mass495.454 Da
  • Monoisotopic mass495.150787 Da
  • ChemSpider ID28533074

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-[(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoyl]-β-D-glucopyranuronat [German] [ACD/IUPAC Name]
1-O-[(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoyl]-β-D-glucopyranuronate [ACD/IUPAC Name]
1-O-[(4E)-6-(4-Hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-méthyl-4-hexenoyl]-β-D-glucopyranuronate [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[(4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-1-oxo-4-hexen-1-yl]-, ion(1-) [ACD/Index Name]
1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-β-D-glucopyranuronate
AcMPAG(1-)
mycophenolic acid acyl glucuronide(1-)
mycophenolic acid acyl-glucuronide(1-)
mycophenolic acid O-acyl-glucuronide
mycophenolic acid O-acyl-glucuronide anion
More...
  • Miscellaneous

    • Chemical Class:

      A carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:66982

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

Density:
Boiling Point: 805.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 275.0±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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