ChemSpider 2D Image | (1S,2S,4R,8S,9R,11S,12R)-12-Acetoxy-1-hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-9-yl 2-methylpropanoate | C21H30O8

(1S,2S,4R,8S,9R,11S,12R)-12-Acetoxy-1-hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-9-yl 2-methylpropanoate

  • Molecular FormulaC21H30O8
  • Average mass410.458 Da
  • Monoisotopic mass410.194061 Da
  • ChemSpider ID35293821

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,4R,8S,9R,11S,12R)-12-Acetoxy-1-hydroxy-2,11-dimethyl-7-methylen-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-9-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(1S,2S,4R,8S,9R,11S,12R)-12-Acetoxy-1-hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-9-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,2S,4R,8S,9R,11S,12R)-12-acétoxy-1-hydroxy-2,11-diméthyl-7-méthylène-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tétradéc-9-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (3aS,4R,6S,7R,9S,10S,11aR)-7-(acetyloxy)dodecahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester [ACD/Index Name]
[60547-63-9] [RN]
1-Acetyltagitinin A
60547-63-9 [RN]
MFCD20260751

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±6.0 kJ/mol
    Flash Point: 179.4±23.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.62
    ACD/KOC (pH 5.5): 237.42
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.62
    ACD/KOC (pH 7.4): 237.42
    Polar Surface Area: 108 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 329.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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