ChemSpider 2D Image | (8R,11S,12S)-3,8,11,12,17-Pentahydroxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one | C19H20O6

(8R,11S,12S)-3,8,11,12,17-Pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID111307630

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8R,11S,12S)-3,8,11,12,17-Pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-on [German] [ACD/IUPAC Name]
(8R,11S,12S)-3,8,11,12,17-Pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one [ACD/IUPAC Name]
(8R,11S,12S)-3,8,11,12,17-Pentahydroxytricyclo[12.3.1.12,6]nonadéca-1(18),2(19),3,5,14,16-hexaén-9-one [French] [ACD/IUPAC Name]
Tricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-9-one, 3,8,11,12,17-pentahydroxy-, (8R,11S,12S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 376.8±28.0 °C
Index of Refraction: 1.678
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 74.76
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 72.97
Polar Surface Area: 118 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 75.8±3.0 dyne/cm
Molar Volume: 239.1±3.0 cm3

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