ChemSpider 2D Image | Methyl (1S,4aR,5S,8aR)-5-[(3E)-5-iodo-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate | C21H33IO2

Methyl (1S,4aR,5S,8aR)-5-[(3E)-5-iodo-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC21H33IO2
  • Average mass444.390 Da
  • Monoisotopic mass444.152527 Da
  • ChemSpider ID75562841

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4aR,5S,8aR)-5-[(3E)-5-Iodo-3-méthyl-3-pentén-1-yl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-iodo-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S,8aR)- [ACD/Index Name]
Methyl (1S,4aR,5S,8aR)-5-[(3E)-5-iodo-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5S,8aR)-5-[(3E)-5-iod-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.1±26.8 °C
Index of Refraction: 1.537
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205400.77
ACD/KOC (pH 5.5): 220971.38
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205400.77
ACD/KOC (pH 7.4): 220971.38
Polar Surface Area: 26 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 349.5±5.0 cm3

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