ChemSpider 2D Image | (3R,3aR,4S,7S,8aR,8bR)-3,3a,6-Trihydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione | C19H22O9

(3R,3aR,4S,7S,8aR,8bR)-3,3a,6-Trihydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione

  • Molecular FormulaC19H22O9
  • Average mass394.373 Da
  • Monoisotopic mass394.126373 Da
  • ChemSpider ID58136640

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,3aR,4S,7S,8aR,8bR)-3,3a,6-Trihydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-2H-cyclopenta[ij]isochromen-2,5(3H)-dion [German] [ACD/IUPAC Name]
(3R,3aR,4S,7S,8aR,8bR)-3,3a,6-Trihydroxy-8b-(hydroxymethyl)-4,7-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydro-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-2H-cyclopenta[ij]isochromene-2,5(3H)-dione [ACD/IUPAC Name]
(3R,3aR,4S,7S,8aR,8bR)-3,3a,6-Trihydroxy-8b-(hydroxyméthyl)-4,7-diméthyl-7-[(2R)-3-méthyl-5-oxo-2,5-dihydro-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-2H-cyclopenta[ij]isochromène-2,5(3H)-dione [French] [ACD/IUPAC Name]
2H-Indeno[1,7-bc]pyran-2,5(3H)-dione, 7-[(2R)-2,5-dihydro-3-methyl-5-oxo-2-furanyl]-3a,4,7,8,8a,8b-hexahydro-3,3a,6-trihydroxy-8b-(hydroxymethyl)-4,7-dimethyl-, (3R,3aR,4S,7S,8aR,8bR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 709.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.6±6.0 kJ/mol
Flash Point: 256.6±26.4 °C
Index of Refraction: 1.653
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.55
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.09
Polar Surface Area: 151 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 248.3±5.0 cm3

Click to predict properties on the Chemicalize site


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