ChemSpider 2D Image | (3R,3'R)-3,3',19-Trihydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-beta,beta-caroten-8-one | C40H56O4

(3R,3'R)-3,3',19-Trihydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-caroten-8-one

  • Molecular FormulaC40H56O4
  • Average mass600.870 Da
  • Monoisotopic mass600.417847 Da
  • ChemSpider ID59700211

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3R,3'R)-3,3',19-Trihydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-caroten-8-one [ACD/IUPAC Name]
(3R,3'R)-3,3',19-Trihydroxy-4',5'-didéhydro-5',6',7,8-tétrahydro-β,β-carotén-8-one [French] [ACD/IUPAC Name]
(3R,3'R)-3,3',19-Trihydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-β,β-carotin-8-on [German] [ACD/IUPAC Name]
β,β-Caroten-8-one, 4',5'-didehydro-5',6',7,8-tetrahydro-3,3',19-trihydroxy-, (3R,3'R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 745.2±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: 418.4±29.4 °C
Index of Refraction: 1.566
Molar Refractivity: 188.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 8.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1041358.00
ACD/LogD (pH 7.4): 8.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1041356.88
Polar Surface Area: 78 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 578.9±3.0 cm3

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