ChemSpider 2D Image | Halocynthiaxanthin | C40H54O4

Halocynthiaxanthin

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID10140438

  • 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,5R,6S)-3,3'-Dihydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-β,β-caroten-8-one [ACD/IUPAC Name]
(3S,3'R,5R,6S)-3,3'-Dihydroxy-7',8'-didéhydro-5,6,7,8-tétrahydro-5,6-époxy-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3S,3'R,5R,6S)-3,3'-Dihydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-5,6-epoxy-β,β-carotin-8-on [German] [ACD/IUPAC Name]
Halocynthiaxanthin
β,β-Caroten-8-one, 7',8'-didehydro-5,6-epoxy-5,6,7,8-tetrahydro-3,3'-dihydroxy-, (3S,3'R,5R,6S)- [ACD/Index Name]
β,β-Carotene-3,3'-diol, 7,8-didehydro-5',6'-epoxy-5',6',7',8'-tetrahydro-8'-oxo-, (3R,3'S,5'R,6'S)-
81306-52-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450953/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 734.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.4±6.0 kJ/mol
Flash Point: 218.7±26.4 °C
Index of Refraction: 1.572
Molar Refractivity: 182.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 8.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 918639.81
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 918639.81
Polar Surface Area: 70 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 552.9±5.0 cm3

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