ChemSpider 2D Image | (3aS,4R,5E,7R,9S,10E,11aR)-9-Acetoxy-7-hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate | C22H28O8

(3aS,4R,5E,7R,9S,10E,11aR)-9-Acetoxy-7-hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID58131282

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R)-2,3-Diméthyl-2-oxiranecarboxylate de (3aS,4R,5E,7R,9S,10E,11aR)-9-acétoxy-7-hydroxy-6,10-diméthyl-3-méthylène-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
(3aS,4R,5E,7R,9S,10E,11aR)-9-Acetoxy-7-hydroxy-6,10-dimethyl-3-methylen-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl-(2R,3R)-2,3-dimethyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
(3aS,4R,5E,7R,9S,10E,11aR)-9-Acetoxy-7-hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyl-2-oxiranecarboxylate [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aS,4R,5E,7R,9S,10E,11aR)-9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2R,3R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 190.1±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.00
ACD/KOC (pH 5.5): 206.11
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.00
ACD/KOC (pH 7.4): 206.11
Polar Surface Area: 112 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 331.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement