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

(2R,3S,3aS,5R)-3a-Allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-1-benzofuran-6(2H)-one

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID24704676

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S,3aS,5R)-3a-Allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2R,3S,3aS,5R)-3a-Allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2R,3S,3aS,5R)-3a-Allyl-5-méthoxy-3-méthyl-2-(3,4,5-triméthoxyphényl)-3,3a,4,5-tétrahydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 3,3a,4,5-tetrahydro-5-methoxy-3-methyl-3a-(2-propen-1-yl)-2-(3,4,5-trimethoxyphenyl)-, (2R,3S,3aS,5R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490365/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 214.8±28.8 °C
Index of Refraction: 1.547
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.04
ACD/KOC (pH 5.5): 613.18
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.04
ACD/KOC (pH 7.4): 613.18
Polar Surface Area: 63 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 330.8±5.0 cm3

Click to predict properties on the Chemicalize site


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