ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}isophthalaldehyde | C28H38O5

2,4,6-Trihydroxy-5-{3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}isophthalaldehyde

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID84487498

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[1-[(1aR,4aR,7S,7aR,7bR)-decahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
2,4,6-Trihydroxy-5-{3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylendecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{3-méthyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-triméthyl-4-méthylènedécahydro-1H-cyclopropa[e]azulén-7-yl]butyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}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: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.1±26.6 °C
Index of Refraction: 1.592
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 9.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2740287.50
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 40415.00
ACD/KOC (pH 7.4): 11011.62
Polar Surface Area: 95 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 375.7±5.0 cm3

Click to predict properties on the Chemicalize site


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