ChemSpider 2D Image | (1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-Acetoxy-3-(butyryloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate | C31H46O9

(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-Acetoxy-3-(butyryloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID9378877

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-Acetoxy-3-(butyryloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylen-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-Acetoxy-3-(butyryloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate [ACD/IUPAC Name]
2-Méthylbutanoate de (1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acétoxy-3-(butyryloxy)-9,10-dihydroxy-7,8-diméthyl-7-(3-méthylène-4-pentén-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-9,10-dihydroxy-7,8-dimethyl-7-(3-methylene-4-penten-1-yl)-3-(1-oxobutoxy)-1H-naphtho[1,8a-c]furan-5 -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: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 191.4±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 148.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5436.96
ACD/KOC (pH 5.5): 16419.51
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5436.96
ACD/KOC (pH 7.4): 16419.49
Polar Surface Area: 129 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 477.2±5.0 cm3

Click to predict properties on the Chemicalize site


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