Found 4 results

Search term: BDKBBWGLLDEQEV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | [(3S,3aS,6S,7aR)-6-Hydroxy-6-methyl-2,5-dioxooctahydro-1-benzofuran-3-yl]methyl benzoate | C17H18O6

[(3S,3aS,6S,7aR)-6-Hydroxy-6-methyl-2,5-dioxooctahydro-1-benzofuran-3-yl]methyl benzoate

  • Molecular FormulaC17H18O6
  • Average mass318.321 Da
  • Monoisotopic mass318.110352 Da
  • ChemSpider ID113610286

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3S,3aS,6S,7aR)-6-Hydroxy-6-methyl-2,5-dioxooctahydro-1-benzofuran-3-yl]methyl benzoate [ACD/IUPAC Name]
[(3S,3aS,6S,7aR)-6-Hydroxy-6-methyl-2,5-dioxooctahydro-1-benzofuran-3-yl]methyl-benzoat [German] [ACD/IUPAC Name]
2,5(3H,4H)-Benzofurandione, 3-[(benzoyloxy)methyl]tetrahydro-6-hydroxy-6-methyl-, (3S,3aS,6S,7aR)- [ACD/Index Name]
Benzoate de [(3S,3aS,6S,7aR)-6-hydroxy-6-méthyl-2,5-dioxooctahydro-1-benzofuran-3-yl]méthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 196.6±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.07
ACD/KOC (pH 5.5): 126.52
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.52
Polar Surface Area: 90 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 243.5±3.0 cm3

Click to predict properties on the Chemicalize site


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