ChemSpider 2D Image | (3S,3'S,5R,6S)-8-Oxo-7',18'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-beta,beta-carotene-3,3'-diyl diacetate | C44H58O6

(3S,3'S,5R,6S)-8-Oxo-7',18'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-β,β-carotene-3,3'-diyl diacetate

  • Molecular FormulaC44H58O6
  • Average mass682.928 Da
  • Monoisotopic mass682.423340 Da
  • ChemSpider ID29272841

  • 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,6S)-8-Oxo-7',18'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-β,β-carotene-3,3'-diyl diacetate [ACD/IUPAC Name]
(3S,3'S,5R,6S)-8-Oxo-7',18'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-β,β-carotin-3,3'-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (3S,3'S,5R,6S)-8-oxo-7',18'-didéhydro-5,6,7,8-tétrahydro-5,6-époxy-β,β-carotène-3,3'-diyle [French] [ACD/IUPAC Name]
β,β-Caroten-8-one, 3,3'-bis(acetyloxy)-7',18'-didehydro-5,6-epoxy-5,6,7,8-tetrahydro-, (3S,3'S,5R,6S)- [ACD/Index Name]
Dehydro fucoxanthin acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 750.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 298.0±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 203.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 8.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1744506.25
ACD/LogD (pH 7.4): 8.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1744506.25
Polar Surface Area: 82 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 639.5±5.0 cm3

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