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

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

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID57641882
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2E)-4-Hydroxy-2-(hydroxyméthyl)-2-buténoate de (3aR,4R,6Z,9S,10Z,11aR)-9-acétoxy-6,10-diméthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
(3aR,4R,6Z,9S,10Z,11aR)-9-Acetoxy-6,10-dimethyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl-(2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
(3aR,4R,6Z,9S,10Z,11aR)-9-Acetoxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 4-hydroxy-2-(hydroxymethyl)-, (3aR,4R,6Z,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2E)- [ACD/Index Name]
38458-58-1 [RN]
Eucannabinolide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 211.5±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.09
ACD/KOC (pH 5.5): 444.30
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.09
ACD/KOC (pH 7.4): 444.30
Polar Surface Area: 119 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 333.0±5.0 cm3

Click to predict properties on the Chemicalize site






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