ChemSpider 2D Image | 7-{(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-Hydroxy-2,3,5,6a-tetramethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione | C28H36O5

7-{(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-Hydroxy-2,3,5,6a-tetramethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID28284381
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 9 defined stereocentres


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

2-Oxabicyclo[2.2.1]heptane-3,5-dione, 4,6,7-trimethyl-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3,3a,4,6a-tetrahydro-3-hydroxy-2,3,5,6a-tetramethyl-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatetraen-1-yl]- [ACD/Index Name]
7-{(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-Hydroxy-2,3,5,6a-tetramethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3,5-dion [German] [ACD/IUPAC Name]
7-{(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-Hydroxy-2,3,5,6a-tetramethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatetraen-1-yl}-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione [ACD/IUPAC Name]
7-{(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-Hydroxy-2,3,5,6a-tétraméthyl-3,3a,4,6a-tétrahydro-2H-cyclopenta[b]furan-4-yl]-1,3,5,7-octatétraén-1-yl}-4,6,7-triméthyl-2-oxabicyclo[2.2.1]heptane-3,5-dione [French] [ACD/IUPAC Name]
coccidiostatin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 200.7±25.0 °C
Index of Refraction: 1.609
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.43
ACD/KOC (pH 5.5): 1896.01
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.43
ACD/KOC (pH 7.4): 1896.01
Polar Surface Area: 73 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 381.3±3.0 cm3

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