ChemSpider 2D Image | (2R,3R,3aR,7S,7aR)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one | C21H24O6

(2R,3R,3aR,7S,7aR)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID127383269

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,3aR,7S,7aR)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2R,3R,3aR,7S,7aR)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2R,3R,3aR,7S,7aR)-7-Allyl-2-(1,3-benzodioxol-5-yl)-3a,4-diméthoxy-3-méthyl-3,3a,7,7a-tétrahydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3R,3aR,7S,7aR)- [ACD/Index Name]
(2R,3S,3aS,7S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
116424-69-2 [RN]
fargesone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 222.0±30.2 °C
Index of Refraction: 1.576
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.53
ACD/KOC (pH 5.5): 847.66
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.53
ACD/KOC (pH 7.4): 847.66
Polar Surface Area: 63 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 296.9±5.0 cm3

Click to predict properties on the Chemicalize site


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