ChemSpider 2D Image | 1-Methyl 7-[(1S,2R)-2-phenylcyclohexyl] (2S,6S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-[(methylsulfonyl)oxy]heptanedioate | C26H39NO9S

1-Methyl 7-[(1S,2R)-2-phenylcyclohexyl] (2S,6S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-[(methylsulfonyl)oxy]heptanedioate

  • Molecular FormulaC26H39NO9S
  • Average mass541.654 Da
  • Monoisotopic mass541.234558 Da
  • ChemSpider ID8753786

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,6S)-2-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-6-[(méthylsulfonyl)oxy]heptanedioate de 1-méthyle et de 7-[(1S,2R)-2-phénylcyclohexyle] [French] [ACD/IUPAC Name]
1-Methyl 7-[(1S,2R)-2-phenylcyclohexyl] (2S,6S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-[(methylsulfonyl)oxy]heptanedioate [ACD/IUPAC Name]
1-Methyl-7-[(1S,2R)-2-phenylcyclohexyl]-(2S,6S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-[(methylsulfonyl)oxy]heptandioat [German] [ACD/IUPAC Name]
Heptanedioic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-6-[(methylsulfonyl)oxy]-, 1-methyl 7-[(1S,2R)-2-phenylcyclohexyl] ester, (2S,6S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1258.54
ACD/KOC (pH 5.5): 5760.79
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1258.30
ACD/KOC (pH 7.4): 5759.70
Polar Surface Area: 143 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 441.6±5.0 cm3

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