ChemSpider 2D Image | (2alpha,11alpha,12beta)-2-(Benzoyloxy)-12-methoxy-1,16-dioxopicrasan-11-yl 1,3-benzodioxole-5-carboxylate | C36H40O10

(2α,11α,12β)-2-(Benzoyloxy)-12-methoxy-1,16-dioxopicrasan-11-yl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC36H40O10
  • Average mass632.697 Da
  • Monoisotopic mass632.262146 Da
  • ChemSpider ID8276090

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,11α,12β)-2-(Benzoyloxy)-12-methoxy-1,16-dioxopicrasan-11-yl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
(2α,11α,12β)-2-(Benzoyloxy)-12-methoxy-1,16-dioxopicrasan-11-yl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylate de (2α,11α,12β)-2-(benzoyloxy)-12-méthoxy-1,16-dioxopicrasan-11-yle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, (2α,11α,12β)-2-(benzoyloxy)-12-methoxy-1,16-dioxopicrasan-11-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 740.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 304.9±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6577.35
ACD/KOC (pH 5.5): 18817.08
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6577.35
ACD/KOC (pH 7.4): 18817.08
Polar Surface Area: 124 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 473.7±5.0 cm3

Click to predict properties on the Chemicalize site


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