ChemSpider 2D Image | compound 1 (Patel et al., 1991) | C24H44O6

compound 1 (Patel et al., 1991)

  • Molecular FormulaC24H44O6
  • Average mass428.603 Da
  • Monoisotopic mass428.313782 Da
  • ChemSpider ID23221531

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-Dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-Dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
Acide (3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-diméthylbutanoyl)oxy]méthyl}-6-méthyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoïque [French] [ACD/IUPAC Name]
compound 1 (Patel et al., 1991)
Cyclohexaneheptanoic acid, 2-[(2,2-dimethyl-1-oxobutoxy)methyl]-β,δ-dihydroxy-6-methyl-3-propyl-, (βR,δR,1S,2S,3R,6S)- [ACD/Index Name]
(3R,5R)-7-[(1S,2S,3R,6S)-2-(2,2-Dimethyl-butyryloxymethyl)-6-methyl-3-propyl-cyclohexyl]-3,5-dihydroxy-heptanoic acid
compound 1 (Patel et al., 1991)
compound 1 [Patel et al., 1991]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 566.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 181.1±20.8 °C
Index of Refraction: 1.479
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 85.51
ACD/KOC (pH 5.5): 356.79
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 6.00
Polar Surface Area: 104 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 414.7±3.0 cm3

Click to predict properties on the Chemicalize site


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