ChemSpider 2D Image | Orobanchyl acetate | C21H24O7

Orobanchyl acetate

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID30791200

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3E,3aR,4R,8bR)-8,8-Dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylen)-2-oxo-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-4-yl-acetat [German] [ACD/IUPAC Name]
(3E,3aR,4R,8bR)-8,8-Dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylene)-2-oxo-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-4-yl acetate [ACD/IUPAC Name]
1413843-71-6 [RN]
2H-Indeno[1,2-b]furan-2-one, 4-(acetyloxy)-3-[[[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl-, (3E,3aR,4R,8bR)- [ACD/Index Name]
Acétate de (3E,3aR,4R,8bR)-8,8-diméthyl-3-({[(2R)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]oxy}méthylène)-2-oxo-3,3a,4,5,6,7,8,8b-octahydro-2H-indéno[1,2-b]furan-4-yle [French] [ACD/IUPAC Name]
Orobanchyl acetate
[(3E,3aR,4R,8bR)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 272.9±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.55
ACD/KOC (pH 5.5): 430.24
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.55
ACD/KOC (pH 7.4): 430.24
Polar Surface Area: 88 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 295.8±5.0 cm3

Click to predict properties on the Chemicalize site


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