ChemSpider 2D Image | Diatoxanthin | C40H54O2

Diatoxanthin

  • Molecular FormulaC40H54O2
  • Average mass566.856 Da
  • Monoisotopic mass566.412354 Da
  • ChemSpider ID4945217
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,3'R)-7,8-Didehydro-β,β-carotene-3,3'-diol [ACD/IUPAC Name]
(3R,3'R)-7',8'-Didehydro-β,β-carotene-3,3'-diol [ACD/IUPAC Name]
(3R,3'R)-7,8-Didéhydro-β,β-carotène-3,3'-diol [French] [ACD/IUPAC Name]
(3R,3'R)-7',8'-Didéhydro-β,β-carotène-3,3'-diol [French] [ACD/IUPAC Name]
(3R,3'R)-7,8-Didehydro-β,β-carotin-3,3'-diol [German] [ACD/IUPAC Name]
(3R,3'R)-7',8'-Didehydro-β,β-carotin-3,3'-diol [German] [ACD/IUPAC Name]
Diatoxanthin
β,β-Carotene-3,3'-diol, 7,8-didehydro-, (3R,3'R)- [ACD/Index Name]
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-1-cyclohex-3-enol
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 708.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 272.9±27.5 °C
Index of Refraction: 1.568
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 12.01
ACD/LogD (pH 5.5): 10.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 40 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 554.6±5.0 cm3

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