ChemSpider 2D Image | (3R,4aR,9aR)-4a,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-2,3,4a,9a-tetrahydro-1H-xanthene-4,9-dione | C16H18O6

(3R,4aR,9aR)-4a,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-2,3,4a,9a-tetrahydro-1H-xanthene-4,9-dione

  • Molecular FormulaC16H18O6
  • Average mass306.310 Da
  • Monoisotopic mass306.110352 Da
  • ChemSpider ID78441196

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3R,4aR,9aR)-4a,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-2,3,4a,9a-tetrahydro-1H-xanthen-4,9-dion [German] [ACD/IUPAC Name]
(3R,4aR,9aR)-4a,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-2,3,4a,9a-tetrahydro-1H-xanthene-4,9-dione [ACD/IUPAC Name]
(3R,4aR,9aR)-4a,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-2,3,4a,9a-tétrahydro-1H-xanthène-4,9-dione [French] [ACD/IUPAC Name]
1H-Xanthene-4,9-dione, 2,3,4a,9a-tetrahydro-4a,7-dihydroxy-3-[(1S)-2-hydroxy-1-methylethyl]-, (3R,4aR,9aR)- [ACD/Index Name]
Applanatin B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 220.6±23.6 °C
Index of Refraction: 1.631
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.58
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 82.74
Polar Surface Area: 104 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 212.1±3.0 cm3

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