ChemSpider 2D Image | (1R,7aR)-7-[({2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate (non-preferred name) | C20H31NO7

(1R,7aR)-7-[({2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate (non-preferred name)

  • Molecular FormulaC20H31NO7
  • Average mass397.463 Da
  • Monoisotopic mass397.210052 Da
  • ChemSpider ID68911767

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,7aR)-7-[({2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate (non-preferred name) [ACD/IUPAC Name]
(1R,7aR)-7-[({2,3-Dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl-(2Z)-2-methyl-2-butenoat (non-preferred name) [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1R,7aR)-7-[({2,3-dihydroxy-2-[(1S)-1-hydroxyéthyl]-3-méthylbutanoyl}oxy)méthyl]-2,3,5,7a-tétrahydro-1H-pyrrolizin-1-yle (non-preferred name) [French] [ACD/IUPAC Name]
520-68-3 [RN]
atoms 31 bonds 32

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.42
ACD/KOC (pH 7.4): 54.55
Polar Surface Area: 117 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 313.4±5.0 cm3

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