ChemSpider 2D Image | (1'S,2R,3aR,4S,4'S,5S,6R,7R,7aS)-6-Hydroxy-1',7',7'-trimethylhexahydrospiro[1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triyl tris(2,2-dimethylpropanoate) | C31H50O9

(1'S,2R,3aR,4S,4'S,5S,6R,7R,7aS)-6-Hydroxy-1',7',7'-trimethylhexahydrospiro[1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triyl tris(2,2-dimethylpropanoate)

  • Molecular FormulaC31H50O9
  • Average mass566.723 Da
  • Monoisotopic mass566.345459 Da
  • ChemSpider ID9289591

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1'S,2R,3aR,4S,4'S,5S,6R,7R,7aS)-6-Hydroxy-1',7',7'-trimethylhexahydrospiro[1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triyl tris(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (1'S,2R,3aR,4S,4'S,5S,6R,7R,7aS)-hexahydro-6-hydroxy-1',7',7'-trimethylspiro[1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triyl 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: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 179.6±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 147.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52577.21
ACD/KOC (pH 5.5): 83316.05
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52576.29
ACD/KOC (pH 7.4): 83314.59
Polar Surface Area: 118 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 484.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement