ChemSpider 2D Image | (1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 3,4-dimethoxybenzoate | C26H36O7

(1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID84487542

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1S,3R,3aS,4S,8aR)-1-Acetoxy-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (1S,3R,3aS,4S,8aR)-1-acétoxy-3-hydroxy-3-isopropyl-6,8a-diméthyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (1S,3R,3aS,4S,8aR)-1-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 545.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 173.5±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3149.44
ACD/KOC (pH 5.5): 11107.85
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3149.44
ACD/KOC (pH 7.4): 11107.85
Polar Surface Area: 91 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 389.6±5.0 cm3

Click to predict properties on the Chemicalize site


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