ChemSpider 2D Image | (3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 3-methylpentanoate | C21H32O5

(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 3-methylpentanoate

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID58802120

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylen-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl-3-methylpentanoat [German] [ACD/IUPAC Name]
(3aR,4S,7aR)-5-[(2S)-5-Hydroxy-2-pentanyl]-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 3-methylpentanoate [ACD/IUPAC Name]
3-Méthylpentanoate de (3aR,4S,7aR)-5-[(2S)-5-hydroxy-2-pentanyl]-6-méthyl-3-méthylène-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester [ACD/Index Name]
(3aR)-3-Methylene-4α-(3-methylvaleryloxy)-5β-[(S)-1-methyl-4-hydroxybutyl]-6-methyl-2,3,3aα,4,7,7aα-hexahydrobenzofuran-2-one
[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
1260151-66-3 [RN]
Compound NP-019311

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±6.0 kJ/mol
    Flash Point: 171.4±23.6 °C
    Index of Refraction: 1.512
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 349.20
    ACD/KOC (pH 5.5): 2301.11
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 349.20
    ACD/KOC (pH 7.4): 2301.11
    Polar Surface Area: 73 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 40.7±5.0 dyne/cm
    Molar Volume: 330.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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