ChemSpider 2D Image | (3S,3'E)-1',2',3-Trihydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one | C40H54O4

(3S,3'E)-1',2',3-Trihydroxy-3',4'-didehydro-1',2'-dihydro-β,ψ-caroten-4-one

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID17220913
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,3'E)-1',2',3-Trihydroxy-3',4'-didehydro-1',2'-dihydro-β,ψ-caroten-4-one [ACD/IUPAC Name]
(3S,3'E)-1',2',3-Trihydroxy-3',4'-didéhydro-1',2'-dihydro-β,ψ-carotén-4-one [French] [ACD/IUPAC Name]
(3S,3'E)-1',2',3-Trihydroxy-3',4'-didehydro-1',2'-dihydro-β,ψ-carotin-4-on [German] [ACD/IUPAC Name]
β,ψ-Caroten-4-one, 3',4'-didehydro-1',2'-dihydro-1',2',3-trihydroxy-, (3S,3'E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 787.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.5±6.0 kJ/mol
Flash Point: 443.7±29.4 °C
Index of Refraction: 1.578
Molar Refractivity: 191.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 273392.25
ACD/KOC (pH 5.5): 271160.31
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 273390.44
ACD/KOC (pH 7.4): 271158.50
Polar Surface Area: 78 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 576.3±3.0 cm3

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