ChemSpider 2D Image | (1S,3R,7S,8S,8aR)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate | C25H38O6

(1S,3R,7S,8S,8aR)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC25H38O6
  • Average mass434.566 Da
  • Monoisotopic mass434.266846 Da
  • ChemSpider ID18604125

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,7S,8S,8aR)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1S,3R,7S,8S,8aR)-3-(hydroxyméthyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-7-méthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
[(1S,3R,7S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
114883-29-3 [RN]
128241-03-2 [RN]
6???-Hydroxymethyl Simvastatin
6?-Hydroxymethyl simvastatin
6�?Hydroxymethyl Simvastatin
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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: 608.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±6.0 kJ/mol
    Flash Point: 200.9±25.0 °C
    Index of Refraction: 1.543
    Molar Refractivity: 117.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.99
    ACD/KOC (pH 5.5): 2093.51
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.99
    ACD/KOC (pH 7.4): 2093.51
    Polar Surface Area: 93 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 373.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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