ChemSpider 2D Image | (3S,3'R,6R,13cis)-4,5,7',8'-Tetradehydro-5,6-dihydro-beta,beta-carotene-3,3',6-triol | C40H54O3

(3S,3'R,6R,13cis)-4,5,7',8'-Tetradehydro-5,6-dihydro-β,β-carotene-3,3',6-triol

  • Molecular FormulaC40H54O3
  • Average mass582.855 Da
  • Monoisotopic mass582.407288 Da
  • ChemSpider ID8850139
  • 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,6R,13cis)-4,5,7',8'-Tetradehydro-5,6-dihydro-β,β-carotene-3,3',6-triol [ACD/IUPAC Name]
(3S,3'R,6R,13cis)-4,5,7',8'-Tétradéhydro-5,6-dihydro-β,β-carotène-3,3',6-triol [French] [ACD/IUPAC Name]
(3S,3'R,6R,13cis)-4,5,7',8'-Tetradehydro-5,6-dihydro-β,β-carotin-3,3',6-triol [German] [ACD/IUPAC Name]
β,β-Carotene-3,3',6-triol, 4,5,7',8'-tetradehydro-5,6-dihydro-, (3S,3'R,6R,13cis)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 726.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 279.8±27.5 °C
Index of Refraction: 1.578
Molar Refractivity: 183.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.86
ACD/LogD (pH 5.5): 9.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3530582.00
ACD/LogD (pH 7.4): 9.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3530578.25
Polar Surface Area: 61 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 552.3±5.0 cm3

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