ChemSpider 2D Image | (2E,4E,6S,7S)-6-Hydroxy-8-{[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl]oxy}-7-methyl-8-oxo-2,4-octadienoic acid | C24H32O6

(2E,4E,6S,7S)-6-Hydroxy-8-{[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl]oxy}-7-methyl-8-oxo-2,4-octadienoic acid

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID78436226

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,4E,6S,7S)-6-Hydroxy-8-{[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl]oxy}-7-methyl-8-oxo-2,4-octadienoic acid [ACD/IUPAC Name]
(2E,4E,6S,7S)-6-Hydroxy-8-{[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphthalinyl]oxy}-7-methyl-8-oxo-2,4-octadiensäure [German] [ACD/IUPAC Name]
2,4-Octadienedioic acid, 6-hydroxy-7-methyl-, 8-[(1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl] ester, (2E,4E,6S,7S)- [ACD/Index Name]
Acide (2E,4E,6S,7S)-6-hydroxy-8-{[(1R,2R,7S,8aR)-7-isopropényl-1,8a-diméthyl-6-oxo-1,2,3,4,6,7,8,8a-octahydro-2-naphtalényl]oxy}-7-méthyl-8-oxo-2,4-octadiénoïque [French] [ACD/IUPAC Name]
Homopetasinic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 206.2±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 5.99
ACD/KOC (pH 5.5): 55.34
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 354.6±5.0 cm3

Click to predict properties on the Chemicalize site


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