ChemSpider 2D Image | Neoxanthin | C40H56O4

Neoxanthin

  • Molecular FormulaC40H56O4
  • Average mass600.870 Da
  • Monoisotopic mass600.417847 Da
  • ChemSpider ID4444659
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3S,3'S,5R,5'R,6'S)-6,7-Didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotene-3,3',5-triol [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6'S)-6,7-Didéhydro-5,5',6,6'-tétrahydro-5',6'-époxy-β,β-carotène-3,3',5-triol [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6'S)-6,7-Didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotin-3,3',5-triol [German] [ACD/IUPAC Name]
(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-β,β-carotene-3,5,3'-triol
14660-91-4 [RN]
Neoxanthin
β,β-Carotene, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-3,3',5-trihydroxy-, (3S,3'S,5R,5'R,6R,6'S,9'-cis)-
β,β-Carotene-3,3',5-triol, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-, (3S,3'S,5R,5'R,6'S)- [ACD/Index Name]
(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylc
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08606 [DBID]
CHEBI:32446 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 733.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 397.3±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 185.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 334126.19
ACD/KOC (pH 5.5): 313031.69
ACD/LogD (pH 7.4): 7.57
ACD/BCF (pH 7.4): 334126.19
ACD/KOC (pH 7.4): 313031.69
Polar Surface Area: 73 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 563.6±5.0 cm3

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