ChemSpider 2D Image | [(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-2-(hydroxymethyl)-2-butenoate | C18H27NO5

[(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-2-(hydroxymethyl)-2-butenoate

  • Molecular FormulaC18H27NO5
  • Average mass337.411 Da
  • Monoisotopic mass337.188934 Da
  • ChemSpider ID57641806

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E)-2-(Hydroxyméthyl)-2-buténoate de [(1S,7R,7aR)-7-{[(2Z)-2-méthyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-2-(hydroxymethyl)-2-butenoate [ACD/IUPAC Name]
[(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl-(2E)-2-(hydroxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-(hydroxymethyl)-, [(1S,7R,7aR)-hexahydro-7-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-1H-pyrrolizin-1-yl]methyl ester, (2E)- [ACD/Index Name]
136173-26-7 [RN]
Neosarracine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 457.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 230.7±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 14.41
ACD/KOC (pH 7.4): 145.35
Polar Surface Area: 76 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 285.6±5.0 cm3

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