ChemSpider 2D Image | [(1R,7aR)-1-Acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (3S)-2,3-dihydroxy-2-isopropylbutanoate | C17H27NO6

[(1R,7aR)-1-Acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (3S)-2,3-dihydroxy-2-isopropylbutanoate

  • Molecular FormulaC17H27NO6
  • Average mass341.399 Da
  • Monoisotopic mass341.183838 Da
  • ChemSpider ID82951782

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S)-2,3-Dihydroxy-2-isopropylbutanoate de [(1R,7aR)-1-acétoxy-2,3,5,7a-tétrahydro-1H-pyrrolizin-7-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,7aR)-1-Acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (3S)-2,3-dihydroxy-2-isopropylbutanoate [ACD/IUPAC Name]
[(1R,7aR)-1-Acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl-(3S)-2,3-dihydroxy-2-isopropylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (3S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 235.6±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.25
Polar Surface Area: 96 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 274.6±5.0 cm3

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