ChemSpider 2D Image | crassumtocopherol A | C29H50O5

crassumtocopherol A

  • Molecular FormulaC29H50O5
  • Average mass478.704 Da
  • Monoisotopic mass478.365814 Da
  • ChemSpider ID28185096

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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(3S,6R,10R)-13-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,3,6-tridecanetriol [ACD/IUPAC Name]
(3S,6R,10R)-13-[(2R)-6-Hydroxy-2,5,7,8-tétraméthyl-3,4-dihydro-2H-chromén-2-yl]-2,6,10-triméthyl-2,3,6-tridécanetriol [French] [ACD/IUPAC Name]
(3S,6R,10R)-13-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,3,6-tridecantriol [German] [ACD/IUPAC Name]
2,3,6-Tridecanetriol, 13-[(2R)-3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl]-2,6,10-trimethyl-, (3S,6R,10R)- [ACD/Index Name]
crassumtocopherol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 646.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17974.72
ACD/KOC (pH 5.5): 38643.27
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17972.96
ACD/KOC (pH 7.4): 38639.49
Polar Surface Area: 90 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 455.0±3.0 cm3

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