ChemSpider 2D Image | 6-{4-Hydroxy-7-methyl-6-[(~2~H_3_)methyloxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methyl-4-hexenoic acid | C17H17D3O6

6-{4-Hydroxy-7-methyl-6-[(2H3)methyloxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methyl-4-hexenoic acid

  • Molecular FormulaC17H17D3O6
  • Average mass323.356 Da
  • Monoisotopic mass323.144806 Da
  • ChemSpider ID57582690

  • Non-standard isotope - Non-standard isotope

More details:

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

4-Hexenoic acid, 6-[1,3-dihydro-4-hydroxy-7-methyl-6-(methyl-d3-oxy)-3-oxo-5-isobenzofuranyl]-4-methyl- [ACD/Index Name]
6-{4-Hydroxy-7-methyl-6-[(2H3)methyloxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methyl-4-hexenoic acid [ACD/IUPAC Name]
6-{4-Hydroxy-7-methyl-6-[(2H3)methyloxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methyl-4-hexensäure [German] [ACD/IUPAC Name]
Acide 6-{4-hydroxy-7-méthyl-6-[(2H3)méthyloxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-méthyl-4-hexénoïque [French] [ACD/IUPAC Name]
(E)-6-[4-hydroxy-7-methyl-3-oxo-6-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
1185242-90-3 [RN]
6-[4-Hydroxy-7-methyl-3-oxo-6-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
Mycophenolic acid-D3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 225.8±25.0 °C
Index of Refraction: 1.585
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 28.49
ACD/KOC (pH 5.5): 208.96
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.28
Polar Surface Area: 93 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 248.2±3.0 cm3

Click to predict properties on the Chemicalize site


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