ChemSpider 2D Image | Methyl (3R,4aS,8R,8aS)-8-hydroxy-3-methyl-2-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxine-6-carboxylate | C11H14O6

Methyl (3R,4aS,8R,8aS)-8-hydroxy-3-methyl-2-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxine-6-carboxylate

  • Molecular FormulaC11H14O6
  • Average mass242.225 Da
  • Monoisotopic mass242.079041 Da
  • ChemSpider ID31122449

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4aS,8R,8aS)-8-Hydroxy-3-méthyl-2-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,4-Benzodioxin-6-carboxylic acid, 2,3,4a,5,8,8a-hexahydro-8-hydroxy-3-methyl-2-oxo-, methyl ester, (3R,4aS,8R,8aS)- [ACD/Index Name]
Methyl (3R,4aS,8R,8aS)-8-hydroxy-3-methyl-2-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxine-6-carboxylate [ACD/IUPAC Name]
Methyl-(3R,4aS,8R,8aS)-8-hydroxy-3-methyl-2-oxo-2,3,4a,5,8,8a-hexahydro-1,4-benzodioxin-6-carboxylat [German] [ACD/IUPAC Name]
Phyllostin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 171.2±22.2 °C
Index of Refraction: 1.515
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.04
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.04
Polar Surface Area: 82 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 182.9±3.0 cm3

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