ChemSpider 2D Image | Methyl (2E)-3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-diacetoxy-9-(3-furyl)-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl]acrylate | C31H38O11

Methyl (2E)-3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-diacetoxy-9-(3-furyl)-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl]acrylate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID8754602

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E)-3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-Diacétoxy-9-(3-furyl)-3,3,5a,9a-tétraméthyl-7-oxododécahydro[2]benzofuro[5,4-f]oxiréno[d]isochromén-11b(1H)-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-bis(acetyloxy)-9-(3-furanyl)dodecahydro-3,3,5a,9a-tetramethyl-7-oxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-11b(1H)-yl]-, methyl es ter, (2E)- [ACD/Index Name]
Methyl (2E)-3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-diacetoxy-9-(3-furyl)-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl]acrylate [ACD/IUPAC Name]
Methyl-(2E)-3-[(3aS,4R,5S,5aS,5bR,6aS,9S,9aS,11aR,11bS)-4,5-diacetoxy-9-(3-furyl)-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl]acrylat [German] [ACD/IUPAC 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: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.5±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.93
ACD/KOC (pH 5.5): 815.15
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.93
ACD/KOC (pH 7.4): 815.15
Polar Surface Area: 140 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 440.0±5.0 cm3

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