ChemSpider 2D Image | (3a'S,4'R,5'S,5a'S,8a'R,8b'S)-5'-Hydroxyhexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl carbonate | C29H46O8

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

  • Molecular FormulaC29H46O8
  • Average mass522.671 Da
  • Monoisotopic mass522.319275 Da
  • ChemSpider ID9320891

  • 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'-Hydroxyhexahydrodispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl carbonate [ACD/IUPAC Name]
191028-38-3 [RN]
Carbonic acid, (3a'S,4'R,5'S,5a'S,8a'R,8b'S)-hexahydro-5'-hydroxydispiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-e][1,3]benzodioxole-7',1''-cyclohexan]-4'-yl (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
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: 663.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 201741.28
ACD/KOC (pH 5.5): 218146.36
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 201740.41
ACD/KOC (pH 7.4): 218145.41
Polar Surface Area: 93 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 427.4±5.0 cm3

Click to predict properties on the Chemicalize site


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