ChemSpider 2D Image | (3S,3'S,5R,5'R,6S)-6',7'-Didehydro-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3',5,5',6-pentol | C40H58O5

(3S,3'S,5R,5'R,6S)-6',7'-Didehydro-5,5',6,6'-tetrahydro-β,β-carotene-3,3',5,5',6-pentol

  • Molecular FormulaC40H58O5
  • Average mass618.885 Da
  • Monoisotopic mass618.428406 Da
  • ChemSpider ID59700060

  • 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)-6',7'-Didehydro-5,5',6,6'-tetrahydro-β,β-carotene-3,3',5,5',6-pentol [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S)-6',7'-Didéhydro-5,5',6,6'-tétrahydro-β,β-carotène-3,3',5,5',6-pentol [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S)-6',7'-Didehydro-5,5',6,6'-tetrahydro-β,β-carotin-3,3',5,5',6-pentol [German] [ACD/IUPAC Name]
β,β-Carotene-3,3',5,5',6-pentol, 6',7'-didehydro-5,5',6,6'-tetrahydro-, (3S,3'S,5R,5'R,6S)- [ACD/Index Name]
(3S,5R,6S,3'S,5'R,6'R)-6',7'-Didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5,6,3',5'-pentol
6-Epineoflor

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

Density: 1.1±0.1 g/cm3
Boiling Point: 745.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.0±6.0 kJ/mol
Flash Point: 283.8±27.5 °C
Index of Refraction: 1.576
Molar Refractivity: 189.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 104083.45
ACD/KOC (pH 5.5): 135837.72
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 104083.34
ACD/KOC (pH 7.4): 135837.58
Polar Surface Area: 101 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 570.8±5.0 cm3

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