ChemSpider 2D Image | (3aR,4R,6E,9R,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-methyl-2-butenoate | C22H28O7

(3aR,4R,6E,9R,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-methyl-2-butenoate

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID71060710

  • 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-méthyl-2-buténoate de (3aR,4R,6E,9R,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,6E,9R,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-methyl-2-butenoat [German] [ACD/IUPAC Name]
(3aR,4R,6E,9R,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-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 4-hydroxy-2-methyl-, (3aR,4R,6E,9R,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]
[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
3-Epichromolaenide
89913-53-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 195.0±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.68
ACD/KOC (pH 5.5): 440.57
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.68
ACD/KOC (pH 7.4): 440.57
Polar Surface Area: 99 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 335.7±5.0 cm3

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