ChemSpider 2D Image | (3a'S,4'R,5'S,5a'S,8a'R,8b'S)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl carbonate | C36H52O8

(3a'S,4'R,5'S,5a'S,8a'R,8b'S)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl carbonate

  • Molecular FormulaC36H52O8
  • Average mass612.793 Da
  • Monoisotopic mass612.366211 Da
  • ChemSpider ID32819190

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3a'S,4'R,5'S,5a'S,8a'R,8b'S)-5'-(Benzyloxy)hexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl carbonate [ACD/IUPAC Name]
190513-80-5 [RN]
Carbonic acid, (3a'S,4'R,5'S,5a'S,8a'R,8b'S)-hexahydro-5'-(phenylmethoxy)dispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyc lohexyl ester [ACD/Index Name]
6-O-BENZYL-1-(-)-CARBOXYMENTHYL-2,3,4,5-DI-O-CYCLOHEXYLIDENE-L-MYO-INOSITOL
6-O-Benzyl-1-(-)-carboxymenthyl-2,3:4,5-di-O-cyclohexylidene-L-myo-inositol
6-O-Benzyl-1-(+)-carboxymenthyl-2,3:4,5-di-O-cyclohexylidene-L-myo-inositol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 289.1±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 11.75
ACD/LogD (pH 5.5): 10.06
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7041208.50
ACD/LogD (pH 7.4): 10.06
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7041208.50
Polar Surface Area: 82 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 510.3±5.0 cm3

Click to predict properties on the Chemicalize site


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