ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-3-methylbutyl}isophthalaldehyde | C28H40O6

2,4,6-Trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-3-methylbutyl}isophthalaldehyde

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID23339656

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 2,4,6-trihydroxy-5-[(1R)-3-methyl-1-[(1R,3aR,4R,7R)-1,2,3,3a,4,5,6,7-octahydro-7-(1-hydroxy-1-methylethyl)-1,4-dimethyl-1-azulenyl]butyl]- [ACD/Index Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxy-2-propanyl)-1,4-diméthyl-1,2,3,3a,4,5,6,7-octahydro-1-azulényl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]
(-)-Macrocarpal D; Macrocarpal-d
[142647-71-0] [RN]
142647-71-0 [RN]
2,4,6-trihydroxy-5-{(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460117/
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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: 553.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 302.5±26.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 130.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 9.19
    ACD/LogD (pH 5.5): 7.96
    ACD/BCF (pH 5.5): 525374.50
    ACD/KOC (pH 5.5): 330261.88
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 2073.07
    ACD/KOC (pH 7.4): 1303.18
    Polar Surface Area: 115 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 389.2±5.0 cm3

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