ChemSpider 2D Image | (1R,5S,7S)-3-(4-Ethoxy-3-hydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,9-dione | C40H56O6

(1R,5S,7S)-3-(4-Ethoxy-3-hydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,9-dione

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID8779445

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,5S,7S)-3-(4-Ethoxy-3-hydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonan-2,9-dion [German] [ACD/IUPAC Name]
(1R,5S,7S)-3-(4-Ethoxy-3-hydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-4-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,9-dione [ACD/IUPAC Name]
(1R,5S,7S)-3-(4-Éthoxy-3-hydroxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropényl-5-méthyl-4-hexén-1-yl]-8,8-diméthyl-1,7-bis(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]nonane-2,9-dione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,9-dione, 3-(4-ethoxy-3-hydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (1R,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: 731.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 215.0±26.4 °C
Index of Refraction: 1.537
Molar Refractivity: 185.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 10.79
ACD/LogD (pH 5.5): 10.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6897697.00
ACD/LogD (pH 7.4): 9.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4742603.50
Polar Surface Area: 101 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 593.9±3.0 cm3

Click to predict properties on the Chemicalize site


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