ChemSpider 2D Image | (3beta)-3-(1,3-Benzodioxol-5-ylmethoxy)-11-oxoolean-12-en-30-oic acid | C38H52O6

(3β)-3-(1,3-Benzodioxol-5-ylmethoxy)-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID34449173

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-3-(1,3-Benzodioxol-5-ylmethoxy)-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β)-3-(1,3-Benzodioxol-5-ylmethoxy)-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-(1,3-benzodioxol-5-ylméthoxy)-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-(1,3-benzodioxol-5-ylmethoxy)-11-oxo-, (3β)- [ACD/Index Name]
3-(Benzo[1,3]dioxol-5-ylmethoxy)-11-oxo-olean-12-ene-29-oic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 206.8±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 169.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 330240.13
ACD/KOC (pH 5.5): 177347.50
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 5235.60
ACD/KOC (pH 7.4): 2811.65
Polar Surface Area: 82 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 502.9±5.0 cm3

Click to predict properties on the Chemicalize site


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