ChemSpider 2D Image | (1R,3R,5R,7S)-1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4,4-dimethyl-5-(2-methylbutanoyl)-3,7-bis(3-methyl-2-buten-1-yl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione | C36H54O5

(1R,3R,5R,7S)-1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4,4-dimethyl-5-(2-methylbutanoyl)-3,7-bis(3-methyl-2-buten-1-yl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID58909645

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,3R,5R,7S)-1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4,4-dimethyl-5-(2-methylbutanoyl)-3,7-bis(3-methyl-2-buten-1-yl)-8-oxabicyclo[5.2.1]decan-6,9,10-trion [German] [ACD/IUPAC Name]
(1R,3R,5R,7S)-1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4,4-dimethyl-5-(2-methylbutanoyl)-3,7-bis(3-methyl-2-buten-1-yl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione [ACD/IUPAC Name]
(1R,3R,5R,7S)-1-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-4,4-diméthyl-5-(2-méthylbutanoyl)-3,7-bis(3-méthyl-2-butén-1-yl)-8-oxabicyclo[5.2.1]décane-6,9,10-trione [French] [ACD/IUPAC Name]
8-Oxabicyclo[5.2.1]decane-6,9,10-trione, 1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4,4-dimethyl-3,7-bis(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-, (1R,3R,5R,7S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 266.8±31.5 °C
Index of Refraction: 1.499
Molar Refractivity: 166.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 10.89
ACD/LogD (pH 5.5): 9.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3845947.75
ACD/LogD (pH 7.4): 9.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3706634.25
Polar Surface Area: 78 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 565.5±3.0 cm3

Click to predict properties on the Chemicalize site


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