ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyde | C28H40O6

2,4,6-Trihydroxy-5-{(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyde

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID82965614

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-4-hydroxy-1,1,4,7-tétraméthyldécahydro-1H-cyclopropa[e]azulén-7-yl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1aS,4S,4aS,7R,7aR,7bS)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-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: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 291.8±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.25
ACD/LogD (pH 5.5): 8.27
ACD/BCF (pH 5.5): 907808.94
ACD/KOC (pH 5.5): 490636.28
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 3679.03
ACD/KOC (pH 7.4): 1988.38
Polar Surface Area: 115 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 393.5±3.0 cm3

Click to predict properties on the Chemicalize site


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