ChemSpider 2D Image | (3S,5R)-3,8-Dihydroxy-kappa,chi-caroten-6-one | C40H52O3

(3S,5R)-3,8-Dihydroxy-κ,chi-caroten-6-one

  • Molecular FormulaC40H52O3
  • Average mass580.839 Da
  • Monoisotopic mass580.391663 Da
  • ChemSpider ID59700259

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5R)-3,8-Dihydroxy-κ,chi-caroten-6-one [ACD/IUPAC Name]
(3S,5R)-3,8-Dihydroxy-κ,chi-carotén-6-one [French] [ACD/IUPAC Name]
(3S,5R)-3,8-Dihydroxy-κ,chi-carotin-6-on [German] [ACD/IUPAC Name]
κ,chi-Caroten-6-one, 3,8-dihydroxy-, (3S,5R)- [ACD/Index Name]
Trikentriorhodin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 419.7±29.4 °C
Index of Refraction: 1.573
Molar Refractivity: 187.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 9.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2314449.00
ACD/LogD (pH 7.4): 9.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2113792.00
Polar Surface Area: 58 Å2
Polarizability: 74.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 567.0±3.0 cm3

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