ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4aS,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylenedecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde | C28H40O6

2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4aS,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylenedecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID95532409

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4aS,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4aS,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylendecahydro-1-naphthalinyl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4aS,8aS)-6-(2-hydroxy-2-propanyl)-8a-méthyl-4-méthylènedécahydro-1-naphtalényl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4aS,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylenedecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 296.7±26.6 °C
Index of Refraction: 1.583
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 277818.31
ACD/KOC (pH 5.5): 209221.23
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 1093.33
ACD/KOC (pH 7.4): 823.37
Polar Surface Area: 115 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 391.1±5.0 cm3

Click to predict properties on the Chemicalize site


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