ChemSpider 2D Image | (3S,4R)-5,7-Dihydroxy-3-{(6R)-1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3,4-dihydro-1H-isochromen-4-yl 3,4,5-trihydrox ybenzoate | C36H32O16

(3S,4R)-5,7-Dihydroxy-3-{(6R)-1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3,4-dihydro-1H-isochromen-4-yl 3,4,5-trihydrox ybenzoate

  • Molecular FormulaC36H32O16
  • Average mass720.630 Da
  • Monoisotopic mass720.169006 Da
  • ChemSpider ID113603859

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3S,4R)-5,7-Dihydroxy-3-{(6R)-1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3,4-dihydro-1H-isochromen-4-yl 3,4,5-trihydrox ybenzoate [ACD/IUPAC Name]
(3S,4R)-5,7-Dihydroxy-3-{(6R)-1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-3,4-dihydro-1H-isochromen-4-yl-3,4,5-trihydrox ybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (3S,4R)-5,7-dihydroxy-3-{(6R)-1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-6,7,8,9-tétrahydro-5H-benzo[7]annulén-6-yl}-3,4-dihydro-1H-iso chromén-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (3S,4R)-3-[(6R)-4-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-6,7,8,9-tetrahydro-1,2,8-trihydroxy-9-oxo-5H-benzocyclohepten-6-yl]-3,4-dihydro-5,7-dihyd roxy-1H-2-benzopyran-4-yl ester [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1145.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.1±3.0 kJ/mol
Flash Point: 363.2±27.8 °C
Index of Refraction: 1.853
Molar Refractivity: 172.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 11
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.15
ACD/KOC (pH 5.5): 644.28
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 41.32
ACD/KOC (pH 7.4): 450.03
Polar Surface Area: 284 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 147.1±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

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