ChemSpider 2D Image | Methyl 3-[(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]propanoate | C30H36O10

Methyl 3-[(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]propanoate

  • Molecular FormulaC30H36O10
  • Average mass556.601 Da
  • Monoisotopic mass556.230835 Da
  • ChemSpider ID24660652
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

3-[(1R,6R)-4-{(R)-Acétoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-méthyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromén-5-yl]méthyl}-2,2,6-triméthyl-5-oxo-3-cyclohexén-1-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 4-[(R)-(acetyloxy)[(1R,5R,8aR)-1-(3-furanyl)-3,5,6,7,8,8a-hexahydro-5-hydroxy-8a-methyl-3,6-dioxo-1H-2-benzopyran-5-yl]methyl]-2,2,6-trimethyl-5-oxo-, methyl ester, (1R ,6R)- [ACD/Index Name]
Methyl 3-[(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(1R,6R)-4-{(R)-acetoxy[(1R,5R,8aR)-1-(3-furyl)-5-hydroxy-8a-methyl-3,6-dioxo-3,5,6,7,8,8a-hexahydro-1H-isochromen-5-yl]methyl}-2,2,6-trimethyl-5-oxo-3-cyclohexen-1-yl]propanoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.6±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 509.71
ACD/KOC (pH 5.5): 3016.49
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 509.04
ACD/KOC (pH 7.4): 3012.52
Polar Surface Area: 146 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 428.7±5.0 cm3

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