ChemSpider 2D Image | 5-[(1S)-1-{(1R,2R)-2-[(1R,3R)-2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyde | C28H38O7

5-[(1S)-1-{(1R,2R)-2-[(1R,3R)-2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyde

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID28425474

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
5-[(1S)-1-{(1R,2R)-2-[(1R,3R)-2,2-Diméthyl-3-(3-oxobutyl)cyclopropyl]-1-méthyl-3-oxocyclopentyl}-3-méthylbutyl]-2,4,6-trihydroxyisophtalaldéhyde [French] [ACD/IUPAC Name]
5-[(1S)-1-{(1R,2R)-2-[(1R,3R)-2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyd [German] [ACD/IUPAC Name]
5-[(1S)-1-{(1R,2R)-2-[(1R,3R)-2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyde [ACD/IUPAC Name]
[221899-21-4] [RN]
172617-99-1 [RN]
221899-21-4 [RN]
5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
eucalyptone
Macrocarpal N
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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: 559.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 306.3±26.6 °C
    Index of Refraction: 1.586
    Molar Refractivity: 134.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 6.03
    ACD/BCF (pH 5.5): 17674.08
    ACD/KOC (pH 5.5): 28511.27
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 61.38
    ACD/KOC (pH 7.4): 99.01
    Polar Surface Area: 129 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 400.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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