ChemSpider 2D Image | (3R,3'R)-3,3',6',19-Tetrahydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-beta,beta-caroten-8-one | C40H56O5

(3R,3'R)-3,3',6',19-Tetrahydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-caroten-8-one

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID17220968

  • 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

(3R,3'R)-3,3',6',19-Tetrahydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-caroten-8-one [ACD/IUPAC Name]
(3R,3'R)-3,3',6',19-Tétrahydroxy-4',5'-didéhydro-5',6',7,8-tétrahydro-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3R,3'R)-3,3',6',19-Tetrahydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-carotin-8-on [German] [ACD/IUPAC Name]
β,β-Caroten-8-one, 4',5'-didehydro-5',6',7,8-tetrahydro-3,3',6',19-tetrahydroxy-, (3R,3'R)- [ACD/Index Name]
6'-Hydroxysiphonaxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 772.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 434.8±29.4 °C
Index of Refraction: 1.577
Molar Refractivity: 190.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 262228.97
ACD/KOC (pH 5.5): 263188.03
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 262228.41
ACD/KOC (pH 7.4): 263187.47
Polar Surface Area: 98 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 574.3±3.0 cm3

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