ChemSpider 2D Image | 2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-methyl -2-butenoate | C34H48O11

2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-methyl -2-butenoate

  • Molecular FormulaC34H48O11
  • Average mass632.738 Da
  • Monoisotopic mass632.319641 Da
  • ChemSpider ID64849671

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de 2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5,6-diméthyl-4-{[(2S)-2-méthylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro- 3-furanyl)éthyle [French] [ACD/IUPAC Name]
2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl (2E)-2-methyl -2-butenoate [ACD/IUPAC Name]
2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydro-3-furanyl)ethyl-(2E)-2-methyl -2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, 2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-4-[(2S)-2-methyl-1-oxobutoxy]spiro[naphthalene-1(2H),2'-oxiran]-5-yl]-1-(2,5-dihydro- 5-oxo-3-furanyl)ethyl ester, (2E)- [ACD/Index Name]
122616-88-0 [RN]
Ajugamarin H1

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 688.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 281.8±31.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 161.6±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 2
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2385.70
    ACD/KOC (pH 5.5): 9105.28
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2385.70
    ACD/KOC (pH 7.4): 9105.28
    Polar Surface Area: 144 Å2
    Polarizability: 64.1±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 519.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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