ChemSpider 2D Image | (2'R,3S,3'R)-2',3,3'-Trihydroxy-beta,beta-caroten-4-one | C40H54O4

(2'R,3S,3'R)-2',3,3'-Trihydroxy-β,β-caroten-4-one

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID17220932
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2'R,3S,3'R)-2',3,3'-Trihydroxy-β,β-caroten-4-one [ACD/IUPAC Name]
(2'R,3S,3'R)-2',3,3'-Trihydroxy-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(2'R,3S,3'R)-2',3,3'-Trihydroxy-β,β-carotin-4-on [German] [ACD/IUPAC Name]
β,β-Caroten-4-one, 2',3,3'-trihydroxy-, (2'R,3S,3'R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 757.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 426.1±29.4 °C
Index of Refraction: 1.600
Molar Refractivity: 190.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 8.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 761370.56
ACD/LogD (pH 7.4): 8.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 761366.38
Polar Surface Area: 78 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 557.6±3.0 cm3

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