ChemSpider 2D Image | (1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-Acetoxy-7-(butyryloxy)-3,5a,9-trimethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-2,3b,5,5a,7,8,9,9a-octahydro-1H-azuleno[4,5-b]oxireno[c]furan-1-yl octanoate | C34H48O11

(1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-Acetoxy-7-(butyryloxy)-3,5a,9-trimethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-2,3b,5,5a,7,8,9,9a-octahydro-1H-azuleno[4,5-b]oxireno[c]furan-1-yl octanoate

  • Molecular FormulaC34H48O11
  • Average mass632.738 Da
  • Monoisotopic mass632.319641 Da
  • ChemSpider ID29416683

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-Acetoxy-7-(butyryloxy)-3,5a,9-trimethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-2,3b,5,5a,7,8,9,9a-octahydro-1H-azuleno[4,5-b]oxireno[c]furan-1-yl octanoate [ACD/IUPAC Name]
(1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-Acetoxy-7-(butyryloxy)-3,5a,9-trimethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-2,3b,5,5a,7,8,9,9a-octahydro-1H-azuleno[4,5-b]oxireno[c]furan-1-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-acétoxy-7-(butyryloxy)-3,5a,9-triméthyl-2-{[(2Z)-2-méthyl-2-butenoyl]oxy}-5-oxo-2,3b,5,5a,7,8,9,9a-octahydro-1H-azuléno[4,5-b]oxiréno[c]furan-1-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1S,2S,3bS,5aS,6aR,7S,9S,9aR)-9-(acetyloxy)-2,3b,5,5a,7,8,9,9a-octahydro-3,5a,9-trimethyl-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7-(1-oxobutoxy)-1H-azuleno[4,5-b]oxireno[c]fura n-1-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 676.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 276.5±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 161.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 146624.11
ACD/KOC (pH 5.5): 173599.02
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 146624.11
ACD/KOC (pH 7.4): 173599.02
Polar Surface Area: 144 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 518.6±5.0 cm3

Click to predict properties on the Chemicalize site


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