ChemSpider 2D Image | (3aR,4S,6E,10E,11aR)-6-(Acetoxymethyl)-10-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-(hydroxymethyl)acrylate | C21H24O8

(3aR,4S,6E,10E,11aR)-6-(Acetoxymethyl)-10-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-(hydroxymethyl)acrylate

  • Molecular FormulaC21H24O8
  • Average mass404.410 Da
  • Monoisotopic mass404.147125 Da
  • ChemSpider ID57641820
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aR,4S,6E,10E,11aR)-6-(Acetoxymethyl)-10-formyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl-2-(hydroxymethyl)acrylat [German] [ACD/IUPAC Name]
(3aR,4S,6E,10E,11aR)-6-(Acetoxymethyl)-10-formyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-(hydroxymethyl)acrylate [ACD/IUPAC Name]
2-(Hydroxyméthyl)acrylate de (3aR,4S,6E,10E,11aR)-6-(acétoxyméthyl)-10-formyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10E,11aR)-6-[(acetyloxy)methyl]-10-formyl-2,3,3a,4,5,8,9,11a-octahydro-3-methylene-2-oxocyclodeca[b]furan-4-yl ester [ACD/Index Name]
1159580-30-9 [RN]
vernangulide A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.8±6.0 kJ/mol
Flash Point: 214.4±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.97
ACD/KOC (pH 5.5): 205.79
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.97
ACD/KOC (pH 7.4): 205.79
Polar Surface Area: 116 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 317.9±5.0 cm3

Click to predict properties on the Chemicalize site






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