ChemSpider 2D Image | (3S,3'S,5R,5'R,6Z)-3,5,5'-Trihydroxy-8-oxo-6,7'-didehydro-5,5',6,8-tetrahydro-beta,beta-caroten-3'-yl acetate | C42H58O6

(3S,3'S,5R,5'R,6Z)-3,5,5'-Trihydroxy-8-oxo-6,7'-didehydro-5,5',6,8-tetrahydro-β,β-caroten-3'-yl acetate

  • Molecular FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID59700154

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,3'S,5R,5'R,6Z)-3,5,5'-Trihydroxy-8-oxo-6,7'-didehydro-5,5',6,8-tetrahydro-β,β-caroten-3'-yl acetate [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6Z)-3,5,5'-Trihydroxy-8-oxo-6,7'-didehydro-5,5',6,8-tetrahydro-β,β-carotin-3'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,3'S,5R,5'R,6Z)-3,5,5'-trihydroxy-8-oxo-6,7'-didéhydro-5,5',6,8-tétrahydro-β,β-carotén-3'-yle [French] [ACD/IUPAC Name]
β,β-Caroten-8-one, 3'-(acetyloxy)-6,7'-didehydro-5,5',6,8-tetrahydro-3,5,5'-trihydroxy-, (3S,3'S,5R,5'R,6Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 781.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.6±6.0 kJ/mol
Flash Point: 228.3±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 196.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 243343.36
ACD/KOC (pH 5.5): 249477.19
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 243343.36
ACD/KOC (pH 7.4): 249477.19
Polar Surface Area: 104 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 607.3±5.0 cm3

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