ChemSpider 2D Image | (3S,3aR,7aR)-3-Allyl-7a-methyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-carboxylate | C13H13O5

(3S,3aR,7aR)-3-Allyl-7a-methyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-carboxylate

  • Molecular FormulaC13H13O5
  • Average mass249.240 Da
  • Monoisotopic mass249.076843 Da
  • ChemSpider ID26998427

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3aR,7aR)-3-Allyl-7a-methyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
(3S,3aR,7aR)-3-Allyl-7a-methyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
(3S,3aR,7aR)-3-Allyl-7a-méthyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydro-1-benzofurane-3-carboxylate [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2,3,3a,4,5,7a-hexahydro-7a-methyl-2,5-dioxo-3-(2-propen-1-yl)-, ion(1-), (3S,3aR,7aR)- [ACD/Index Name]
(3S,3aR,7aR)-Allyl-7a-methyl-2,5-dioxo-2,3,3a,4,5,7a-hexahydrobenzofuran-3-carboxylate

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

Density:
Boiling Point: 479.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 186.7±22.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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