ChemSpider 2D Image | Methyl (2E,5xi,9xi,13xi,17xi,18xi)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate | C40H56O5

Methyl (2E,5ξ,9ξ,13ξ,17ξ,18ξ)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID21781510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 9 defined stereocentres

More details:

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

(2E,5ξ,9ξ,13ξ,17ξ,18ξ)-2-(2,3-Diméthoxybenzylidène)-3-oxolup-20(29)-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 2-[(2,3-dimethoxyphenyl)methylene]-3-oxo-, methyl ester, (2E,5ξ,9ξ,13ξ,17ξ,18ξ)- [ACD/Index Name]
Methyl (2E,5ξ,9ξ,13ξ,17ξ,18ξ)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate [ACD/IUPAC Name]
Methyl-(2E,5ξ,9ξ,13ξ,17ξ,18ξ)-2-(2,3-dimethoxybenzyliden)-3-oxolup-20(29)-en-28-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 660.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 294.4±19.5 °C
Index of Refraction: 1.547
Molar Refractivity: 180.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 11.07
ACD/LogD (pH 5.5): 10.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8683188.00
ACD/LogD (pH 7.4): 10.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8683188.00
Polar Surface Area: 62 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 569.5±3.0 cm3

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