ChemSpider 2D Image | 2-[(1R,2S,6R,9R,12S)-12-Methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.0~1,6~]tridec-2-yl]ethyl 4-methylbenzenesulfonate | C21H30O7S

2-[(1R,2S,6R,9R,12S)-12-Methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridec-2-yl]ethyl 4-methylbenzenesulfonate

  • Molecular FormulaC21H30O7S
  • Average mass426.524 Da
  • Monoisotopic mass426.171234 Da
  • ChemSpider ID58131117

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-[(1R,2S,6R,9R,12S)-12-Methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridec-2-yl]ethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-[(1R,2S,6R,9R,12S)-12-Methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridec-2-yl]ethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
3,9a-(Epoxymethano)-9aH-1,2-benzodioxepin-9-ethanol, octahydro-10-methoxy-3-methyl-, 4-methylbenzenesulfonate, (3R,5aR,9S,9aR,10S)- [ACD/Index Name]
4-Méthylbenzènesulfonate de 2-[(1R,2S,6R,9R,12S)-12-méthoxy-9-méthyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridéc-2-yl]éthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349736/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 275.5±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.45
ACD/KOC (pH 5.5): 2994.19
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 504.45
ACD/KOC (pH 7.4): 2994.19
Polar Surface Area: 89 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 330.9±5.0 cm3

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