ChemSpider 2D Image | (6S,7aR)-2-[(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-2-oxo-2,5-dihydro-3-furanyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-h exahydro-1-benzofuran-6-yl acetate | C39H48O6

(6S,7aR)-2-[(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-2-oxo-2,5-dihydro-3-furanyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-h exahydro-1-benzofuran-6-yl acetate

  • Molecular FormulaC39H48O6
  • Average mass612.795 Da
  • Monoisotopic mass612.345093 Da
  • ChemSpider ID24607935

  • 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

(6S,7aR)-2-[(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-in-1-yliden}-2-oxo-2,5-dihydro-3-furanyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-he xahydro-1-benzofuran-6-yl-acetat [German] [ACD/IUPAC Name]
(6S,7aR)-2-[(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-2-oxo-2,5-dihydro-3-furanyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-h exahydro-1-benzofuran-6-yl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(6S,7aR)-6-(acetyloxy)-2,4,5,6,7,7a-hexahydro-4,4,7a-trimethyl-2-benzofuranyl]-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetr aen-10-yn-1-ylidene]-, (5Z)- [ACD/Index Name]
Acétate de (6S,7aR)-2-[(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-2,9-diméthyl-2,4,6,8-undécatétraén-10-yn-1-ylidène}-2-oxo-2,5-dihydro-3-furanyl]-4,4,7a-triméthyl-2,4 ,5,6,7,7a-hexahydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
Pyrroxanthin 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: 747.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 124.3±0.0 kJ/mol
Flash Point: 226.1±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: 8.03
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 750604.25
ACD/KOC (pH 5.5): 558713.38
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 750604.25
ACD/KOC (pH 7.4): 558713.38
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

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