ChemSpider 2D Image | (3S,3'S,5R,5'R,6S)-3,5'-Dihydroxy-6',7'-didehydro-5,5',6,6'-tetrahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate | C42H58O5

(3S,3'S,5R,5'R,6S)-3,5'-Dihydroxy-6',7'-didehydro-5,5',6,6'-tetrahydro-5,6-epoxy-β,β-caroten-3'-yl acetate

  • Molecular FormulaC42H58O5
  • Average mass642.907 Da
  • Monoisotopic mass642.428406 Da
  • ChemSpider ID4947063
  • 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,6S)-3,5'-Dihydroxy-6',7'-didehydro-5,5',6,6'-tetrahydro-5,6-epoxy-β,β-caroten-3'-yl acetate [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S)-3,5'-Dihydroxy-6',7'-didehydro-5,5',6,6'-tetrahydro-5,6-epoxy-β,β-carotin-3'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,3'S,5R,5'R,6S)-3,5'-dihydroxy-6',7'-didéhydro-5,5',6,6'-tétrahydro-5,6-époxy-β,β-carotén-3'-yle [French] [ACD/IUPAC Name]
β,β-Carotene-3,3',5-triol, 6,7-didehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-, 3-acetate, (3S,3'S,5R,5'R,6'S)- [ACD/Index Name]
54369-12-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 736.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.6±6.0 kJ/mol
Flash Point: 213.8±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 195.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 8.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 905710.25
ACD/LogD (pH 7.4): 8.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 905710.25
Polar Surface Area: 79 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 601.1±5.0 cm3

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