ChemSpider 2D Image | {(1'S,2'S,4R,5'R,7'R,9'S,10'R,11'S)-2'-[(Benzyloxy)methyl]-9',11'-dihydroxy-2,2,6',6'-tetramethylspiro[1,3-dioxolane-4,8'-tricyclo[5.3.1.0~1,5~]undecan]-10'-yl}methyl benzoate | C33H42O7

{(1'S,2'S,4R,5'R,7'R,9'S,10'R,11'S)-2'-[(Benzyloxy)methyl]-9',11'-dihydroxy-2,2,6',6'-tetramethylspiro[1,3-dioxolane-4,8'-tricyclo[5.3.1.01,5]undecan]-10'-yl}methyl benzoate

  • Molecular FormulaC33H42O7
  • Average mass550.682 Da
  • Monoisotopic mass550.293030 Da
  • ChemSpider ID9938051

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(1'S,2'S,4R,5'R,7'R,9'S,10'R,11'S)-2'-[(Benzyloxy)methyl]-9',11'-dihydroxy-2,2,6',6'-tetramethylspiro[1,3-dioxolane-4,8'-tricyclo[5.3.1.01,5]undecan]-10'-yl}methyl benzoate [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: 671.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 211.6±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22553.02
ACD/KOC (pH 5.5): 45457.91
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22553.02
ACD/KOC (pH 7.4): 45457.91
Polar Surface Area: 94 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 436.6±5.0 cm3

Click to predict properties on the Chemicalize site


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