ChemSpider 2D Image | (3S,3'R,6R,6'R)-3,3',6-Trihydroxy-4',18-didehydro-6,6',7,8-tetrahydro-beta,beta-caroten-8-one | C40H56O4

(3S,3'R,6R,6'R)-3,3',6-Trihydroxy-4',18-didehydro-6,6',7,8-tetrahydro-β,β-caroten-8-one

  • Molecular FormulaC40H56O4
  • Average mass600.870 Da
  • Monoisotopic mass600.417847 Da
  • ChemSpider ID24823161

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,3'R,6R,6'R)-3,3',6-Trihydroxy-4',18-didehydro-6,6',7,8-tetrahydro-β,β-caroten-8-one [ACD/IUPAC Name]
(3S,3'R,6R,6'R)-3,3',6-Trihydroxy-4',18-didéhydro-6,6',7,8-tétrahydro-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3S,3'R,6R,6'R)-3,3',6-Trihydroxy-4',18-didehydro-6,6',7,8-tetrahydro-β,β-carotin-8-on [German] [ACD/IUPAC Name]
β,β-Caroten-8-one, 4',18-didehydro-6,6',7,8-tetrahydro-3,3',6-trihydroxy-, (3S,3'R,6R,6'R)- [ACD/Index Name]
Prasinoxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 746.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.2±6.0 kJ/mol
Flash Point: 419.1±29.4 °C
Index of Refraction: 1.566
Molar Refractivity: 185.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 401817.38
ACD/KOC (pH 5.5): 357220.25
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 401816.94
ACD/KOC (pH 7.4): 357219.88
Polar Surface Area: 78 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 568.5±5.0 cm3

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