ChemSpider 2D Image | (1R,3E,5S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-6,6-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione | C33H42O6

(1R,3E,5S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-6,6-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

  • Molecular FormulaC33H42O6
  • Average mass534.683 Da
  • Monoisotopic mass534.298157 Da
  • ChemSpider ID9082853

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3E,5S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylen]-6,6-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonan-2,4,9-trion [German] [ACD/IUPAC Name]
(1R,3E,5S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-6,6-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione [ACD/IUPAC Name]
(1R,3E,5S,7R)-3-[(3,4-Dihydroxyphényl)(hydroxy)méthylène]-6,6-diméthyl-1,5,7-tris(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,4,9-trione, 3-[(3,4-dihydroxyphenyl)hydroxymethylene]-6,6-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)-, (1R,3E,5S,7R)- [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: 667.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 371.4±28.0 °C
Index of Refraction: 1.572
Molar Refractivity: 153.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 16444.70
ACD/KOC (pH 5.5): 18352.68
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 261.90
ACD/KOC (pH 7.4): 292.29
Polar Surface Area: 112 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 465.1±3.0 cm3

Click to predict properties on the Chemicalize site


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