ChemSpider 2D Image | (3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-beta,kappa-caroten-6'-one | C40H54O4

(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-β,κ-caroten-6'-one

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID9941856
  • 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

(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didéhydro-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3R,3'S,5'R,9cis,11cis)-3,3',8'-Trihydroxy-7,8-didehydro-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
β,κ-Caroten-6'-one, 7,8-didehydro-3,3',8'-trihydroxy-, (3R,3'S,5'R,9cis,11cis)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 751.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 422.1±29.4 °C
Index of Refraction: 1.574
Molar Refractivity: 183.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.80
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1187398.25
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1084451.50
Polar Surface Area: 78 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 555.7±5.0 cm3

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