ChemSpider 2D Image | Benzyl (2S)-1-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methyl-2-buten-1-yl]-2-methylcyclohexyl}(oxo)acetyl]-2-piperidinecarboxylate | C28H39NO6

Benzyl (2S)-1-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methyl-2-buten-1-yl]-2-methylcyclohexyl}(oxo)acetyl]-2-piperidinecarboxylate

  • Molecular FormulaC28H39NO6
  • Average mass485.612 Da
  • Monoisotopic mass485.277740 Da
  • ChemSpider ID23172473

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-1-(2-{(1S,2R,5R)-1-Hydroxy-5-[(1S)-1-méthoxy-3-méthyl-2-butén-1-yl]-2-méthylcyclohexyl}-2-oxoacétyl)-2-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[2-[(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methyl-2-buten-1-yl]-2-methylcyclohexyl]-1,2-dioxoethyl]-, phenylmethyl ester, (2S)- [ACD/Index Name]
Benzyl (2S)-1-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methyl-2-buten-1-yl]-2-methylcyclohexyl}(oxo)acetyl]-2-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-(2S)-1-[{(1S,2R,5R)-1-hydroxy-5-[(1S)-1-methoxy-3-methyl-2-buten-1-yl]-2-methylcyclohexyl}(oxo)acetyl]-2-piperidincarboxylat [German] [ACD/IUPAC Name]
(S)-1-{2-[(1S,2R,5R)-1-Hydroxy-5-(1-methoxy-3-methyl-but-2-enyl)-2-methyl-cyclohexyl]-2-oxo-acetyl}-piperidine-2-carboxylic acid benzyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.8±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 132.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.11
ACD/KOC (pH 5.5): 3434.83
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.10
ACD/KOC (pH 7.4): 3434.79
Polar Surface Area: 93 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 420.1±3.0 cm3

Click to predict properties on the Chemicalize site


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