ChemSpider 2D Image | 2-[(5aS,8aR)-7-(Methoxyacetyl)-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-1(5aH)-yl]-N,N-dimethylacetamide | C13H23N3O6S

2-[(5aS,8aR)-7-(Methoxyacetyl)-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-1(5aH)-yl]-N,N-dimethylacetamide

  • Molecular FormulaC13H23N3O6S
  • Average mass349.403 Da
  • Monoisotopic mass349.130768 Da
  • ChemSpider ID67974058

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(5aS,8aR)-7-(2-Méthoxyacétyl)-2,2-dioxydohexahydropyrrolo[3,4-f][1,4,5]oxathiazépin-1(5aH)-yl]-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
2-[(5aS,8aR)-7-(Methoxyacetyl)-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-1(5aH)-yl]-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-[(5aS,8aR)-7-(Methoxyacetyl)-2,2-dioxidohexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-1(5aH)-yl]-N,N-dimethylacetamide [ACD/IUPAC Name]
Pyrrolo[3,4-f][1,4,5]oxathiazepine-1(5aH)-acetamide, hexahydro-7-(2-methoxyacetyl)-N,N-dimethyl-, 2,2-dioxide, (5aS,8aR)- [ACD/Index 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: 558.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.84
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.09
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 105 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 267.2±3.0 cm3

Click to predict properties on the Chemicalize site


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