ChemSpider 2D Image | (3R,8E)-8-[(3R)-9,10-Dihydroxy-3-methyl-1,6,7-trioxo-4,6,7,9-tetrahydro-1H-benzo[g]isochromen-8(3H)-ylidene]-10-hydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-1,6,7,9(8H)-tetrone | C28H18O12

(3R,8E)-8-[(3R)-9,10-Dihydroxy-3-methyl-1,6,7-trioxo-4,6,7,9-tetrahydro-1H-benzo[g]isochromen-8(3H)-ylidene]-10-hydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-1,6,7,9(8H)-tetrone

  • Molecular FormulaC28H18O12
  • Average mass546.435 Da
  • Monoisotopic mass546.079834 Da
  • ChemSpider ID129310599

  • 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,8E)-8-[(3R)-9,10-Dihydroxy-3-methyl-1,6,7-trioxo-4,6,7,9-tetrahydro-1H-benzo[g]isochromen-8(3H)-yliden]-10-hydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-1,6,7,9(8H)-tetron [German] [ACD/IUPAC Name]
(3R,8E)-8-[(3R)-9,10-Dihydroxy-3-methyl-1,6,7-trioxo-4,6,7,9-tetrahydro-1H-benzo[g]isochromen-8(3H)-ylidene]-10-hydroxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-1,6,7,9(8H)-tetrone [ACD/IUPAC Name]
(3R,8E)-8-[(3R)-9,10-Dihydroxy-3-méthyl-1,6,7-trioxo-4,6,7,9-tétrahydro-1H-benzo[g]isochromén-8(3H)-ylidène]-10-hydroxy-3-méthyl-3,4-dihydro-1H-benzo[g]isochromène-1,6,7,9(8H)-tétrone [French] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-1,6,7,9(8H)-tetrone, 3,4-dihydro-10-hydroxy-3-methyl-8-[(3R)-4,6,7,9-tetrahydro-9,10-dihydroxy-3-methyl-1,6,7-trioxo-1H-naphtho[2,3-c]pyran-8(3H)-ylidene]-, (3R,8E)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 986.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.6±3.0 kJ/mol
Flash Point: 335.2±27.8 °C
Index of Refraction: 1.723
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 99.42
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 199 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 90.4±3.0 dyne/cm
Molar Volume: 320.5±3.0 cm3

Click to predict properties on the Chemicalize site


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