ChemSpider 2D Image | Allenicmytiloxanthin | C40H56O5

Allenicmytiloxanthin

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID9127457

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,3'S,5R,5'R)-3,3',5,8'-Tetrahydroxy-6,7-didehydro-5,6-dihydro-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3S,3'S,5R,5'R)-3,3',5,8'-Tétrahydroxy-6,7-didéhydro-5,6-dihydro-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R)-3,3',5,8'-Tetrahydroxy-6,7-didehydro-5,6-dihydro-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
Allenicmytiloxanthin
β,κ-Caroten-6'-one, 6,7-didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-, (3S,3'S,5R,5'R)- [ACD/Index Name]
(3S,5R,3'S)-3,5,3',8'-tetrahydroxy-6,7-didehydro-β,κ-caroten-6'-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 779.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 439.0±29.4 °C
Index of Refraction: 1.571
Molar Refractivity: 187.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 117648.32
ACD/KOC (pH 5.5): 148236.19
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 107448.63
ACD/KOC (pH 7.4): 135384.64
Polar Surface Area: 98 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 569.8±5.0 cm3

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