ChemSpider 2D Image | (1R,5S,7S)-3-(3,4-Dimethoxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-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-(3,4-Dimethoxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-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 ID8993128

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,5S,7S)-3-(3,4-Dimethoxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-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-(3,4-Dimethoxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropenyl-5-methyl-5-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-(3,4-Diméthoxybenzoyl)-4-hydroxy-5-[(2R)-2-isopropényl-5-méthyl-5-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-(3,4-dimethoxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-5-[(2R)-5-methyl-2-(1-methylethenyl)-5-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: 1.0±0.1 g/cm3
Boiling Point: 705.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 205.4±26.4 °C
Index of Refraction: 1.525
Molar Refractivity: 185.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 11.05
ACD/LogD (pH 5.5): 9.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4343662.00
ACD/LogD (pH 7.4): 9.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3179095.75
Polar Surface Area: 90 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 604.4±3.0 cm3

Click to predict properties on the Chemicalize site


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