ChemSpider 2D Image | (3S,3aR,4S,9aS)-3,6,9-Trimethyl-3-[(3-methyl-2-butenoyl)oxy]-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate | C29H32O9

(3S,3aR,4S,9aS)-3,6,9-Trimethyl-3-[(3-methyl-2-butenoyl)oxy]-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC29H32O9
  • Average mass524.559 Da
  • Monoisotopic mass524.204651 Da
  • ChemSpider ID22871864

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,3aR,4S,9aS)-3,6,9-Trimethyl-3-[(3-methyl-2-butenoyl)oxy]-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(3S,3aR,4S,9aS)-3,6,9-Trimethyl-3-[(3-methyl-2-butenoyl)oxy]-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (3S,3aR,4S,9aS)-3,6,9-triméthyl-3-[(3-méthyl-2-butenoyl)oxy]-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (3S,3aR,4S,9aS)-2,3,3a,4,5,7,9a,9b-octahydro-3,6,9-trimethyl-3-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,7-dioxoazuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
(3S,3aR,4S,9aS)-3,6,9-trimethyl-3-((3-methylbut-2-enoyl)oxy)-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl 3,4-dimethoxybenzoate
[(3S,3aR,4S,9aS)-3,6,9-trimethyl-3-(3-methylbut-2-enoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3,4-dimethoxybenzoate
1212446-93-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 681.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 287.4±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 135.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2435.07
    ACD/KOC (pH 5.5): 9239.77
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2435.07
    ACD/KOC (pH 7.4): 9239.77
    Polar Surface Area: 114 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 407.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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