ChemSpider 2D Image | (1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate | C26H36O9

(1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate

  • Molecular FormulaC26H36O9
  • Average mass492.559 Da
  • Monoisotopic mass492.235931 Da
  • ChemSpider ID28945076

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate [ACD/IUPAC Name]
(1R,2S,4aR,5S,6R,8S,8aR)-8a-(Acetoxymethyl)-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (1R,2S,4aR,5S,6R,8S,8aR)-8a-(acétoxyméthyl)-5,6-diméthyl-5-[(3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyle [French] [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),2'-oxirane]-2,8-diol, 8a-[(acetyloxy)methyl]octahydro-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]-, diacetate, (1R,2S,4aR,5S,6R,8S,8aR)- [ACD/Index Name]
(1R,2S,4aR,5S,6R,8S,8aR)-8a-(acetoxymethyl)-5,6-dimethyl-5-((3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl)octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate
[(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
1226871-04-0 [RN]
3-epi Caryoptin

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 239.8±30.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 122.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.41
    ACD/KOC (pH 5.5): 534.31
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.41
    ACD/KOC (pH 7.4): 534.31
    Polar Surface Area: 110 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 386.2±5.0 cm3

    Click to predict properties on the Chemicalize site


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