ChemSpider 2D Image | (2S,6S,7S,9S,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.0~2,7~]dodec-4-ene-3,10,11-trione | C28H32O8

(2S,6S,7S,9S,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID58139997

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(2S,6S,7S,9S,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadien-1-yliden]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-en-3,10,11-trion [German] [ACD/IUPAC Name]
(2S,6S,7S,9S,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione [ACD/IUPAC Name]
(2S,6S,7S,9S,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadién-1-ylidène]-1,4,6,9-tétraméthyltricyclo[6.2.2.02,7]dodéc-4-ène-3,10,11-trione [French] [ACD/IUPAC Name]
1,4-Ethanonaphthalene-2,8,10-trione, 1,3,4,4a,5,8a-hexahydro-3,5,6-trihydroxy-9-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,3,5,7-tetramethyl-8a-[(2E,4E)-1-oxo-2,4-hexadien-1-yl]-, (3S,4aS,5S,8aS,9Z) - [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: 739.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.2±6.0 kJ/mol
Flash Point: 415.2±29.4 °C
Index of Refraction: 1.626
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 18.25
ACD/KOC (pH 5.5): 105.95
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.14
Polar Surface Area: 149 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 371.6±3.0 cm3

Click to predict properties on the Chemicalize site


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