ChemSpider 2D Image | (4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione | C28H32O9

(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione

  • Molecular FormulaC28H32O9
  • Average mass512.548 Da
  • Monoisotopic mass512.204651 Da
  • ChemSpider ID34981403

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-1,11(5H)-dion [German] [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(3-hydroxy-4,5-diméthoxyphényl)-4,4,6a,12b-tétraméthyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromène-1,11(5H)-dione [French] [ACD/IUPAC Name]
4H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-, (4aR,6aR,12aS,12bS)- [ACD/Index Name]
territrem D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 716.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 238.0±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.96
ACD/KOC (pH 5.5): 1038.83
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.94
ACD/KOC (pH 7.4): 1029.60
Polar Surface Area: 132 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 363.3±5.0 cm3

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