ChemSpider 2D Image | (1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.0~4,10~]tridec-3-ene-2,11-dione | C36H54O5

(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID59006793

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.04,10]tridec-3-en-2,11-dion [German] [ACD/IUPAC Name]
(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methyl-2-buten-1-yl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione [ACD/IUPAC Name]
(1R,6S,9R,10S,13S)-6-(2-Hydroxy-2-propanyl)-9-méthyl-10-(2-méthylbutanoyl)-1,3,13-tris(3-méthyl-2-butén-1-yl)-5-oxatricyclo[7.2.2.04,10]tridéc-3-ène-2,11-dione [French] [ACD/IUPAC Name]
5,7-Ethano-1-benzoxepin-6,8(2H,7H)-dione, 3,4,5,5a-tetrahydro-2-(1-hydroxy-1-methylethyl)-5-methyl-7,9,11-tris(3-methyl-2-buten-1-yl)-5a-(2-methyl-1-oxobutyl)-, (2S,5R,5aS,7R,11S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±6.0 kJ/mol
Flash Point: 192.1±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 164.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 9.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2130365.00
ACD/LogD (pH 7.4): 9.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2130365.00
Polar Surface Area: 81 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 529.2±5.0 cm3

Click to predict properties on the Chemicalize site


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