ChemSpider 2D Image | (3S,3'S,5R,5'R,6'S,9'cis)-6,7,15,15'-Tetradehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol | C40H54O4

(3S,3'S,5R,5'R,6'S,9'cis)-6,7,15,15'-Tetradehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotene-3,3',5-triol

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID9192624

  • 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,9'cis)-6,7,15,15'-Tetradehydro-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,9'cis)-6,7,15,15'-Tétradéhydro-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,9'cis)-6,7,15,15'-Tetradehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotin-3,3',5-triol [German] [ACD/IUPAC Name]
β,β-Carotene-3,3',5-triol, 6,7,15,15'-tetradehydro-5',6'-epoxy-5,5',6,6'-tetrahydro-, (3S,3'S,5R,5'R,6'S,9'cis)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 729.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.6±6.0 kJ/mol
Flash Point: 395.2±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 183.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 276142.34
ACD/KOC (pH 5.5): 273109.91
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 276142.34
ACD/KOC (pH 7.4): 273109.91
Polar Surface Area: 73 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 553.6±5.0 cm3

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