ChemSpider 2D Image | Ethyl (4S,4aS,7aS,8aR)-3,6-dioxo-5-(2-thienyl)-3,4,4a,6,7,7a,8,8a-octahydro-1H-pentaleno[2,1-c]pyran-4-carboxylate | C18H18O5S

Ethyl (4S,4aS,7aS,8aR)-3,6-dioxo-5-(2-thienyl)-3,4,4a,6,7,7a,8,8a-octahydro-1H-pentaleno[2,1-c]pyran-4-carboxylate

  • Molecular FormulaC18H18O5S
  • Average mass346.397 Da
  • Monoisotopic mass346.087494 Da
  • ChemSpider ID30652046

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,4aS,7aS,8aR)-3,6-Dioxo-5-(2-thiényl)-3,4,4a,6,7,7a,8,8a-octahydro-1H-pentaléno[2,1-c]pyrane-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pentaleno[2,1-c]pyran-4-carboxylic acid, 3,4,4a,6,7,7a,8,8a-octahydro-3,6-dioxo-5-(2-thienyl)-, ethyl ester, (4S,4aS,7aS,8aR)- [ACD/Index Name]
Ethyl (4S,4aS,7aS,8aR)-3,6-dioxo-5-(2-thienyl)-3,4,4a,6,7,7a,8,8a-octahydro-1H-pentaleno[2,1-c]pyran-4-carboxylate [ACD/IUPAC Name]
Ethyl-(4S,4aS,7aS,8aR)-3,6-dioxo-5-(2-thienyl)-3,4,4a,6,7,7a,8,8a-octahydro-1H-pentaleno[2,1-c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.61
ACD/KOC (pH 5.5): 657.01
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.61
ACD/KOC (pH 7.4): 656.98
Polar Surface Area: 98 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 251.7±5.0 cm3

Click to predict properties on the Chemicalize site


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