ChemSpider 2D Image | (1R)-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxo-2(5H)-furanylidene]-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl}-3,5,5-trimethy l-3-cyclohexen-1-yl acetate | C39H48O6

(1R)-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxo-2(5H)-furanylidene]-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl}-3,5,5-trimethy l-3-cyclohexen-1-yl acetate

  • Molecular FormulaC39H48O6
  • Average mass612.795 Da
  • Monoisotopic mass612.345093 Da
  • ChemSpider ID17220865

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R)-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxo-2(5H)-furanyliden]-3,10-dimethyl-3,5,7,9-undecatetraen-1-in-1-yl}-3,5,5-trimethyl -3-cyclohexen-1-yl-acetat [German] [ACD/IUPAC Name]
(1R)-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxo-2(5H)-furanylidene]-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl}-3,5,5-trimethy l-3-cyclohexen-1-yl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[(4R)-4-(acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyc lo[4.1.0]hept-1-yl]ethenyl]-, (5Z)- [ACD/Index Name]
Acétate de (1R)-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxo-2(5H)-furanylidène]-3,10-diméthyl-3,5,7,9-undécatétraén-1-yn-1-yl}-3,5 ,5-triméthyl-3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
pyrrhoxanthin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 738.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 223.0±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 177.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255789.20
ACD/KOC (pH 5.5): 258545.56
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 255789.20
ACD/KOC (pH 7.4): 258545.56
Polar Surface Area: 85 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 529.4±5.0 cm3

Click to predict properties on the Chemicalize site


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