ChemSpider 2D Image | (3aR,4S,6R,7R,7aR)-6-(Acetoxymethyl)-3-methylene-2-oxo-7-(3-oxo-1-propen-2-yl)-6-vinyloctahydro-1-benzofuran-4-yl 2-(hydroxymethyl)acrylate | C21H24O8

(3aR,4S,6R,7R,7aR)-6-(Acetoxymethyl)-3-methylene-2-oxo-7-(3-oxo-1-propen-2-yl)-6-vinyloctahydro-1-benzofuran-4-yl 2-(hydroxymethyl)acrylate

  • Molecular FormulaC21H24O8
  • Average mass404.410 Da
  • Monoisotopic mass404.147125 Da
  • ChemSpider ID57641821

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4S,6R,7R,7aR)-6-(Acetoxymethyl)-3-methylen-2-oxo-7-(3-oxo-1-propen-2-yl)-6-vinyloctahydro-1-benzofuran-4-yl-2-(hydroxymethyl)acrylat [German] [ACD/IUPAC Name]
(3aR,4S,6R,7R,7aR)-6-(Acetoxymethyl)-3-methylene-2-oxo-7-(3-oxo-1-propen-2-yl)-6-vinyloctahydro-1-benzofuran-4-yl 2-(hydroxymethyl)acrylate [ACD/IUPAC Name]
2-(Hydroxyméthyl)acrylate de (3aR,4S,6R,7R,7aR)-6-(acétoxyméthyl)-3-méthylène-2-oxo-7-(3-oxo-1-propén-2-yl)-6-vinyloctahydro-1-benzofuran-4-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6R,7R,7aR)-6-[(acetyloxy)methyl]-6-ethenyl-7-(1-formylethenyl)octahydro-3-methylene-2-oxo-4-benzofuranyl ester [ACD/Index Name]
119269-53-3 [RN]
Vernangulide B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 201.1±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 122.19
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.78
ACD/KOC (pH 7.4): 122.19
Polar Surface Area: 116 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 323.0±5.0 cm3

Click to predict properties on the Chemicalize site


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