ChemSpider 2D Image | (3S,3'R,5'S)-3,3'-Dihydroxy-7,8-didehydro-beta,kappa-carotene-4,6'-dione | C40H52O4

(3S,3'R,5'S)-3,3'-Dihydroxy-7,8-didehydro-β,κ-carotene-4,6'-dione

  • Molecular FormulaC40H52O4
  • Average mass596.839 Da
  • Monoisotopic mass596.386536 Da
  • ChemSpider ID17220901

  • 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'R,5'S)-3,3'-Dihydroxy-7,8-didehydro-β,κ-carotene-4,6'-dione [ACD/IUPAC Name]
(3S,3'R,5'S)-3,3'-Dihydroxy-7,8-didéhydro-β,κ-carotène-4,6'-dione [French] [ACD/IUPAC Name]
(3S,3'R,5'S)-3,3'-Dihydroxy-7,8-didehydro-β,κ-carotin-4,6'-dion [German] [ACD/IUPAC Name]
β,κ-Carotene-4,6'-dione, 7,8-didehydro-3,3'-dihydroxy-, (3S,3'R,5'S)- [ACD/Index Name]
4-Ketocapsanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 740.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.3±6.0 kJ/mol
Flash Point: 415.5±29.4 °C
Index of Refraction: 1.570
Molar Refractivity: 182.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 7.90
ACD/BCF (pH 5.5): 597715.50
ACD/KOC (pH 5.5): 474663.03
ACD/LogD (pH 7.4): 7.90
ACD/BCF (pH 7.4): 597709.56
ACD/KOC (pH 7.4): 474658.34
Polar Surface Area: 75 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 555.4±5.0 cm3

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