ChemSpider 2D Image | (2S,3R,3aS,7aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one | C22H28O6

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

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID21615440

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-(prop-2-en-1-yl)-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one
(2S,3R,3aS,7aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2S,3R,3aS,7aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2S,3R,3aS,7aR)-5-Allyl-2-(3,4-diméthoxyphényl)-3a,7a-diméthoxy-3-méthyl-3,3a,7,7a-tétrahydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aS,7aR)- [ACD/Index Name]
(2S,3R,3aS,7aR)-5-Allyl-2-(3,4-dimethoxy-phenyl)-3a,7a-dimethoxy-3-methyl-3,3a,7,7a-tetrahydro-2H-benzofuran-6-one
57625-31-7 [RN]
Piperenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 215.1±28.8 °C
Index of Refraction: 1.547
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.45
ACD/KOC (pH 5.5): 1479.77
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.45
ACD/KOC (pH 7.4): 1479.77
Polar Surface Area: 63 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 331.1±5.0 cm3

Click to predict properties on the Chemicalize site


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