ChemSpider 2D Image | (1R,4S,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-2-furanyl]-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione | C28H32O8

(1R,4S,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-2-furanyl]-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID22842358

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,4S,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-2-furanyl]-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-yliden]-1,3-dimethylbicyclo[2.2.2]octan-2,6-dion [German] [ACD/IUPAC Name]
(1R,4S,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-2-furanyl]-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione [ACD/IUPAC Name]
(1R,4S,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-diméthyl-5-oxo-2,5-dihydro-2-furanyl]-5-[(2E,4E)-1-hydroxy-2,4-hexadién-1-ylidène]-1,3-diméthylbicyclo[2.2.2]octane-2,6-dione [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-2,6-dione, 8-[(2S)-2,5-dihydro-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-3-hydroxy-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,3-dimethyl-7-[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-, (1 R,4S,7R,8S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.1±6.0 kJ/mol
Flash Point: 244.8±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 10.47
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 381.3±3.0 cm3

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