ChemSpider 2D Image | (2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydro-2-naphthalenecarboxylic acid | C25H36O7

(2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC25H36O7
  • Average mass448.549 Da
  • Monoisotopic mass448.246094 Da
  • ChemSpider ID18641212

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 4-(2,2-dimethyl-1-oxobutoxy)-2,3,4,4a,5,6-hexahydro-6-methyl-5-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-, (2R,4S,4aR,5S,6S)- [ACD/Index Name]
Acide (2R,4S,4aR,5S,6S)-4-[(2,2-diméthylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-6-méthyl-2,3,4,4a,5,6-hexahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(2R,4S,4aR,5S,6S)-4-((2,2-dimethylbutanoyl)oxy)-5-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
(2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
114883-30-6 [RN]
125206-31-7 [RN]
1346604-34-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 639.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±6.0 kJ/mol
    Flash Point: 212.5±25.0 °C
    Index of Refraction: 1.550
    Molar Refractivity: 118.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 5.99
    ACD/KOC (pH 5.5): 42.83
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 370.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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