ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxy-2-propanyl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde | C28H40O6

2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxy-2-propanyl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID28425475
  • 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-[(1S,4S,6R,8aS)-1,2,3,4,6,7,8,8a-octahydro-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]butyl]- [ACD/Index Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxy-2-propanyl)-4,8a-diméthyl-1,2,3,4,6,7,8,8a-octahydro-1-naphtalényl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxy-2-propanyl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxy-2-propanyl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthalinyl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
[142628-54-4]
142628-54-4 [RN]
Macrocarpal E
MFCD20261012

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 552.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 301.7±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: 9.11
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 431733.50
ACD/KOC (pH 5.5): 287466.44
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 1721.84
ACD/KOC (pH 7.4): 1146.47
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

Click to predict properties on the Chemicalize site






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