ChemSpider 2D Image | (1R,3E,5S,7S)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-1-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione | C38H50O6

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

  • Molecular FormulaC38H50O6
  • Average mass602.800 Da
  • Monoisotopic mass602.360718 Da
  • ChemSpider ID8114299

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3E,5S,7S)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylen]-1-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonan-2,4,9-trion [German] [ACD/IUPAC Name]
(1R,3E,5S,7S)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-1-[(2R)-2-isopropenyl-5-methyl-5-hexen-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione [ACD/IUPAC Name]
(1R,3E,5S,7S)-3-[(3,4-Dihydroxyphényl)(hydroxy)méthylène]-1-[(2R)-2-isopropényl-5-méthyl-5-hexén-1-yl]-6,6-diméthyl-5,7-bis(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-5,7-bis(3-methyl-2-buten-1-yl)-1-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-, (1R,3E,5S,7S)- [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: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 398.7±29.4 °C
Index of Refraction: 1.558
Molar Refractivity: 175.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 575453.50
ACD/KOC (pH 5.5): 233812.33
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 9164.87
ACD/KOC (pH 7.4): 3723.78
Polar Surface Area: 112 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 544.4±3.0 cm3

Click to predict properties on the Chemicalize site


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