ChemSpider 2D Image | (3S,3'S,5'S)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one | C40H56O3

(3S,3'S,5'S)-3,3'-Dihydroxy-β,κ-caroten-6'-one

  • Molecular FormulaC40H56O3
  • Average mass584.871 Da
  • Monoisotopic mass584.422974 Da
  • ChemSpider ID21468866

  • 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,5'S)-3,3'-Dihydroxy-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3S,3'S,5'S)-3,3'-Dihydroxy-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3S,3'S,5'S)-3,3'-Dihydroxy-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
β,κ-Caroten-6'-one, 3,3'-dihydroxy-, (3S,3'S,5'S)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
[465-42-9] [RN]
capsanthin
MFCD03423725 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 726.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 407.2±29.4 °C
Index of Refraction: 1.563
Molar Refractivity: 187.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2809752.00
ACD/LogD (pH 7.4): 9.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2809752.00
Polar Surface Area: 58 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 577.5±3.0 cm3

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