ChemSpider 2D Image | 5-[(1S,2R,4aR)-5-(Acetoxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid | C22H36O4

5-[(1S,2R,4aR)-5-(Acetoxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid

  • Molecular FormulaC22H36O4
  • Average mass364.519 Da
  • Monoisotopic mass364.261353 Da
  • ChemSpider ID22913053

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

1-Naphthalenepentanoic acid, 5-[(acetyloxy)methyl]-1,2,3,4,4a,7,8,8a-octahydro-β,1,2,4a-tetramethyl-, (1S,2R,4aR)- [ACD/Index Name]
5-[(1S,2R,4aR)-5-(Acetoxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid [ACD/IUPAC Name]
5-[(1S,2R,4aR)-5-(Acetoxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]-3-methylpentansäure [German] [ACD/IUPAC Name]
Acide 5-[(1S,2R,4aR)-5-(acétoxyméthyl)-1,2,4a-triméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]-3-méthylpentanoïque [French] [ACD/IUPAC Name]
5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
BRD-A08950580-001-01-1
Compound NP-002310

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

Density: 1.0±0.1 g/cm3
Boiling Point: 465.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 150.5±17.5 °C
Index of Refraction: 1.485
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 3484.69
ACD/KOC (pH 5.5): 7123.85
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 56.00
ACD/KOC (pH 7.4): 114.48
Polar Surface Area: 64 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 359.0±3.0 cm3

Click to predict properties on the Chemicalize site


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