ChemSpider 2D Image | [(1R,7aR)-1-{[(2E)-2-Methyl-2-butenoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxotetrahydro-3-furancarboxylate (non-preferred name) | C20H27NO7

[(1R,7aR)-1-{[(2E)-2-Methyl-2-butenoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxotetrahydro-3-furancarboxylate (non-preferred name)

  • Molecular FormulaC20H27NO7
  • Average mass393.431 Da
  • Monoisotopic mass393.178741 Da
  • ChemSpider ID129310332

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,4S)-3-Hydroxy-2,4-diméthyl-5-oxotétrahydro-3-furanecarboxylate de [(1R,7aR)-1-{[(2E)-2-méthyl-2-butenoyl]oxy}-2,3,5,7a-tétrahydro-1H-pyrrolizin-7-yl]méthyle (non-preferred name) [French] [ACD/IUPAC Name]
[(1R,7aR)-1-{[(2E)-2-Methyl-2-butenoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxotetrahydro-3-furancarboxylate (non-preferred name) [ACD/IUPAC Name]
[(1R,7aR)-1-{[(2E)-2-Methyl-2-butenoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl-(2R,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxotetrahydro-3-furancarboxylat (non-preferred name) [German] [ACD/IUPAC 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: 538.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 68.63
Polar Surface Area: 102 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 303.0±5.0 cm3

Click to predict properties on the Chemicalize site


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