ChemSpider 2D Image | (3S,3'S,4S,4'S)-7',8'-Didehydro-beta,beta-carotene-3,3',4,4'-tetrol | C40H54O4

(3S,3'S,4S,4'S)-7',8'-Didehydro-β,β-carotene-3,3',4,4'-tetrol

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID24823147
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,3'S,4S,4'S)-7',8'-Didehydro-β,β-carotene-3,3',4,4'-tetrol [ACD/IUPAC Name]
(3S,3'S,4S,4'S)-7',8'-Didéhydro-β,β-carotène-3,3',4,4'-tétrol [French] [ACD/IUPAC Name]
(3S,3'S,4S,4'S)-7',8'-Didehydro-β,β-carotin-3,3',4,4'-tetrol [German] [ACD/IUPAC Name]
β,β-Carotene-3,3',4,4'-tetrol, 7,8-didehydro-, (3S,3'S,4S,4'S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 741.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 285.7±27.5 °C
Index of Refraction: 1.586
Molar Refractivity: 184.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.05
ACD/LogD (pH 5.5): 8.68
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1257967.63
ACD/LogD (pH 7.4): 8.68
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1257966.25
Polar Surface Area: 81 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 550.2±5.0 cm3

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