ChemSpider 2D Image | (1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dion e | C27H30O8

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

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID24691729

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-yliden]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-1,3-dimethylbicyclo[2.2.2]octan-2,6-dion [German] [ACD/IUPAC Name]
(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dion e [ACD/IUPAC Name]
(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-2,4-Hexadienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxy-2,4-hexadién-1-ylidène]-8-[(2S)-3-hydroxy-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-1,3-diméthylbicyclo[2.2.2]octane-2,6-dion e [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-2,6-dione, 8-[(2S)-2,5-dihydro-3-hydroxy-4-methyl-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]-, (1R,3S ,4S,5Z,7R,8S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463124/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 249.7±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.15
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 362.9±3.0 cm3

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