ChemSpider 2D Image | MFCD18071622 | C40H56O5

MFCD18071622

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID9448555

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,3'S,5R,5'R,6S)-3,3',5'-Trihydroxy-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-β,β-caroten-8-one [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S)-3,3',5'-Trihydroxy-6',7'-didéhydro-5,5',6,6',7,8-hexahydro-5,6-époxy-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S)-3,3',5'-Trihydroxy-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-β,β-carotin-8-on [German] [ACD/IUPAC Name]
7176-02-5 [RN]
all-trans-Fucoxanthinol
Fucoxanthinol
MFCD18071622
β,β-Caroten-8-one, 6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,3',5'-trihydroxy-, (3S,3'S,5R,5'R,6S)- [ACD/Index Name]
(R,3E,5E,7E,9E,11E,13E,15E)-18-((2R,4S)-2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene)-1-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 762.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 227.2±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 185.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70130.23
ACD/KOC (pH 5.5): 102395.21
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70130.23
ACD/KOC (pH 7.4): 102395.21
Polar Surface Area: 90 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 567.0±5.0 cm3

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