ChemSpider 2D Image | Methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate | C21H30O4

Methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID28424439

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5S,6R,8aR)-5,6,8a-Triméthyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, methyl ester, (4aR,5S,6R,8aR)- [ACD/Index Name]
Methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
[67650-47-9] [RN]
67650-47-9 [RN]
Clerodermic acid methyl ester
methyl clerodermate
MFCD20260659

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 469.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 231.1±19.6 °C
    Index of Refraction: 1.507
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2016.72
    ACD/KOC (pH 5.5): 8073.52
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2016.72
    ACD/KOC (pH 7.4): 8073.52
    Polar Surface Area: 53 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 321.6±3.0 cm3

    Click to predict properties on the Chemicalize site


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