ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,5R,7S)-11-oxa-4-thia-3,9-diazatricyclo[5.3.1.0~1,5~]undecane-9-carboxylate 4,4-dioxide | C12H20N2O5S

2-Methyl-2-propanyl (1S,5R,7S)-11-oxa-4-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate 4,4-dioxide

  • Molecular FormulaC12H20N2O5S
  • Average mass304.363 Da
  • Monoisotopic mass304.109283 Da
  • ChemSpider ID113608050

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5R,7S) 4,4-Dioxyde de -11-oxa-4-thia-3,9-diazatricyclo[5.3.1.01,5]undécane-9-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1S,5R,7S)-11-oxa-4-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate 4,4-dioxide [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1S,5R,7S)-11-oxa-4-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-carboxylat-4,4-dioxid [German] [ACD/IUPAC Name]
3a,7-Epoxy-3aH-isothiazolo[4,5-c]azepine-5(4H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, 1,1-dioxide, (3aS,7S,8aR)- [ACD/Index 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: 451.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.1±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 71.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.29
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.26
Polar Surface Area: 93 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 215.8±5.0 cm3

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