ChemSpider 2D Image | (3a'R,4'R,5'S,5a'S,8a'S,8b'R)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate | C33H42O7

(3a'R,4'R,5'S,5a'S,8a'S,8b'R)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

  • Molecular FormulaC33H42O7
  • Average mass550.682 Da
  • Monoisotopic mass550.293030 Da
  • ChemSpider ID9289472

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3a'R,4'R,5'S,5a'S,8a'S,8b'R)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, (3a'R,4'R,5'S,5a'S,8a'S,8b'R)-hexahydro-5'-(phenylmethoxy)dispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl ester, (1R, 2R,4R)- [ACD/Index 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: 659.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 276.1±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.42
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 745738.75
ACD/KOC (pH 5.5): 556118.38
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 745738.75
ACD/KOC (pH 7.4): 556118.38
Polar Surface Area: 72 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 430.2±5.0 cm3

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