ChemSpider 2D Image | (3'S,6R)-3'-Hydroxy-4,4'-didehydro-6,6'-dihydro-beta,beta-caroten-3-one | C40H54O2

(3'S,6R)-3'-Hydroxy-4,4'-didehydro-6,6'-dihydro-β,β-caroten-3-one

  • Molecular FormulaC40H54O2
  • Average mass566.856 Da
  • Monoisotopic mass566.412354 Da
  • ChemSpider ID4952650
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3'S,6R)-3'-Hydroxy-4,4'-didehydro-6,6'-dihydro-β,β-caroten-3-one [ACD/IUPAC Name]
(3'S,6R)-3'-Hydroxy-4,4'-didéhydro-6,6'-dihydro-β,β-carotén-3-one [French] [ACD/IUPAC Name]
(3'S,6R)-3'-Hydroxy-4,4'-didehydro-6,6'-dihydro-β,β-carotin-3-on [German] [ACD/IUPAC Name]
β,β-Caroten-3-one, 4,4'-didehydro-6,6'-dihydro-3'-hydroxy-, (3'S,6R)- [ACD/Index Name]
(4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE
23984-55-6 [RN]
3-Hydroxy-3'-oxo-β,ε-carotene
3'-Oxolutein
β,ε-Caroten-3'-one, 3-hydroxy-, (3R,6'R)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 694.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.3±6.0 kJ/mol
Flash Point: 284.8±24.1 °C
Index of Refraction: 1.575
Molar Refractivity: 187.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 11.24
ACD/LogD (pH 5.5): 9.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5630456.50
ACD/LogD (pH 7.4): 9.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5630456.50
Polar Surface Area: 37 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 567.6±3.0 cm3

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