ChemSpider 2D Image | (1R,5S,6R,7S)-5-Butyryl-4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C35H52O4

(1R,5S,6R,7S)-5-Butyryl-4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

  • Molecular FormulaC35H52O4
  • Average mass536.785 Da
  • Monoisotopic mass536.386536 Da
  • ChemSpider ID21258018

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5S,6R,7S)-5-Butyryl-4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5S,6R,7S)-5-Butyryl-4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5S,6R,7S)-5-Butyryl-4-hydroxy-6-méthyl-1,3,7-tris(3-méthyl-2-butén-1-yl)-6-(4-méthyl-3-pentén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-5-(1-oxobutyl)-, (1R,5S,6R,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: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 342.9±28.0 °C
Index of Refraction: 1.519
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 12.48
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 911308.25
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 66374.38
ACD/KOC (pH 7.4): 15720.38
Polar Surface Area: 71 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 530.7±3.0 cm3

Click to predict properties on the Chemicalize site


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