ChemSpider 2D Image | (3'R,5'S,6S)-3',5',6-Trihydroxy-4,7'-didehydro-5',6,7,8-tetrahydro-beta,beta-carotene-3,8-dione | C40H54O5

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

  • Molecular FormulaC40H54O5
  • Average mass614.854 Da
  • Monoisotopic mass614.397095 Da
  • ChemSpider ID8275866

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3'R,5'S,6S)-3',5',6-Trihydroxy-4,7'-didehydro-5',6,7,8-tetrahydro-β,β-carotene-3,8-dione [ACD/IUPAC Name]
(3'R,5'S,6S)-3',5',6-Trihydroxy-4,7'-didéhydro-5',6,7,8-tétrahydro-β,β-carotène-3,8-dione [French] [ACD/IUPAC Name]
(3'R,5'S,6S)-3',5',6-Trihydroxy-4,7'-didehydro-5',6,7,8-tetrahydro-β,β-carotin-3,8-dion [German] [ACD/IUPAC Name]
β,β-Carotene-3,8-dione, 4,7'-didehydro-5',6,7,8-tetrahydro-3',5',6-trihydroxy-, (3'R,5'S,6S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 783.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 129.9±6.0 kJ/mol
Flash Point: 441.7±29.4 °C
Index of Refraction: 1.567
Molar Refractivity: 185.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 44039.29
ACD/KOC (pH 5.5): 73391.12
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 44039.05
ACD/KOC (pH 7.4): 73390.71
Polar Surface Area: 95 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 568.8±5.0 cm3

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