ChemSpider 2D Image | (3S,3'S,4'S)-3,3',4'-Trihydroxy-7,7',8,8'-tetradehydro-beta,beta-caroten-4-one | C40H50O4

(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,7',8,8'-tetradehydro-β,β-caroten-4-one

  • Molecular FormulaC40H50O4
  • Average mass594.823 Da
  • Monoisotopic mass594.370911 Da
  • ChemSpider ID24823150

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,7',8,8'-tetradehydro-β,β-caroten-4-one [ACD/IUPAC Name]
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,7',8,8'-tétradéhydro-β,β-carotén-4-one [French] [ACD/IUPAC Name]
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7,7',8,8'-tetradehydro-β,β-carotin-4-on [German] [ACD/IUPAC Name]
β,β-Caroten-4-one, 7,7',8,8'-tetradehydro-3,3',4'-trihydroxy-, (3S,3'S,4'S)- [ACD/Index Name]
4-Keto-4'-hydroxyalloxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 738.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 414.6±29.4 °C
Index of Refraction: 1.587
Molar Refractivity: 181.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.47
ACD/LogD (pH 5.5): 8.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1084956.50
ACD/LogD (pH 7.4): 8.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1084944.50
Polar Surface Area: 78 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 539.1±5.0 cm3

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