ChemSpider 2D Image | isomytiloxanthin | C40H54O4

isomytiloxanthin

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID10474631

  • 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

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 745.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.1±6.0 kJ/mol
Flash Point: 418.6±29.4 °C
Index of Refraction: 1.562
Molar Refractivity: 182.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.27
ACD/LogD (pH 5.5): 8.12
ACD/BCF (pH 5.5): 870887.19
ACD/KOC (pH 5.5): 621432.00
ACD/LogD (pH 7.4): 8.12
ACD/BCF (pH 7.4): 870887.19
ACD/KOC (pH 7.4): 621432.00
Polar Surface Area: 75 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 562.1±5.0 cm3

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