ChemSpider 2D Image | (1R)-4-[(3E,5E,7E,9E,11Z)-11-{4-[(6S,7aR)-6-Hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl]-3,5,5-trimethyl- 3-cyclohexen-1-yl acetate | C39H48O6

(1R)-4-[(3E,5E,7E,9E,11Z)-11-{4-[(6S,7aR)-6-Hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl]-3,5,5-trimethyl- 3-cyclohexen-1-yl acetate

  • Molecular FormulaC39H48O6
  • Average mass612.795 Da
  • Monoisotopic mass612.345093 Da
  • ChemSpider ID10480949

  • 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)-4-[(3E,5E,7E,9E,11Z)-11-{4-[(6S,7aR)-6-Hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-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-[(6S,7aR)-6-Hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-3,5,7,9-undecatetraen-1-yn-1-yl]-3,5,5-trimethyl- 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-[(6S,7aR)-2,4,5,6,7,7a-hexahydro-6-hydroxy-4,4,7a-trime thyl-2-benzofuranyl]-, (5Z)- [ACD/Index Name]
Acétate de (1R)-4-[(3E,5E,7E,9E,11Z)-11-{4-[(6S,7aR)-6-hydroxy-4,4,7a-triméthyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-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]
(3S,5R,6S,3'R)-5,8-Epoxy-3'-ethanoyloxy-3-hydroxy-6,7,7',8'-tetradehydro-5,6,7,8-tetrahydro-12',13',20'-trinor-β,β-caroten-19,11-olide
pyrrhoxanthin 5,8-furanoxide

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

Density: 1.2±0.0 g/cm3
Boiling Point: 750.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 124.7±0.0 kJ/mol
Flash Point: 227.1±0.0 °C
Index of Refraction: 1.584
Molar Refractivity: 177.1±0.0 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5335.53
ACD/KOC (pH 5.5): 16199.67
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5335.53
ACD/KOC (pH 7.4): 16199.67
Polar Surface Area: 82 Å2
Polarizability: 70.2±0.0 10-24cm3
Surface Tension: 48.6±0.0 dyne/cm
Molar Volume: 529.5±0.0 cm3

Click to predict properties on the Chemicalize site


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