ChemSpider 2D Image | 4-keto-4'-hydroxydiatoxanthin | C40H52O4

4-keto-4'-hydroxydiatoxanthin

  • Molecular FormulaC40H52O4
  • Average mass596.839 Da
  • Monoisotopic mass596.386536 Da
  • ChemSpider ID27024717
  • 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

(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,8-didehydro-β,β-caroten-4-one [ACD/IUPAC Name]
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,8-didéhydro-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,8-didehydro-β,β-carotin-4-on [German] [ACD/IUPAC Name]
4-keto-4'-hydroxydiatoxanthin
β,β-Caroten-4-one, 7,8-didehydro-3,3',4'-trihydroxy-, (3S,3'S,4'S)- [ACD/Index Name]
4-Keto-4'-hydroxy-diatoxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 741.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 416.4±29.4 °C
Index of Refraction: 1.582
Molar Refractivity: 183.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.02
ACD/LogD (pH 5.5): 8.89
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1630014.88
ACD/LogD (pH 7.4): 8.89
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1629998.88
Polar Surface Area: 78 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 549.1±5.0 cm3

Click to predict properties on the Chemicalize site






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