ChemSpider 2D Image | (1R,1'R,3R,3'R,4R,4'R)-4,4',5',9,10,10'-Hexahydroxy-1,1',3,3'-tetramethyl-7,8-dioxo-3,3',4,4',7,8-hexahydro-1H,1'H-6,9'-bibenzo[g]isochromen-7'-yl beta-D-glucopyranoside | C36H38O16

(1R,1'R,3R,3'R,4R,4'R)-4,4',5',9,10,10'-Hexahydroxy-1,1',3,3'-tetramethyl-7,8-dioxo-3,3',4,4',7,8-hexahydro-1H,1'H-6,9'-bibenzo[g]isochromen-7'-yl β-D-glucopyranoside

  • Molecular FormulaC36H38O16
  • Average mass726.677 Da
  • Monoisotopic mass726.216003 Da
  • ChemSpider ID8231269

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,1'R,3R,3'R,4R,4'R)-4,4',5',9,10,10'-Hexahydroxy-1,1',3,3'-tetramethyl-7,8-dioxo-3,3',4,4',7,8-hexahydro-1H,1'H-6,9'-bibenzo[g]isochromen-7'-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1R,1'R,3R,3'R,4R,4'R)-4,4',5',9,10,10'-Hexahydroxy-1,1',3,3'-tetramethyl-7,8-dioxo-3,3',4,4',7,8-hexahydro-1H,1'H-6,9'-bibenzo[g]isochromen-7'-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
[6,9'-Bi-1H-naphtho[2,3-c]pyran]-7,8-dione, 7'-(β-D-glucopyranosyloxy)-3,3',4,4'-tetrahydro-4,4',5',9,10,10'-hexahydroxy-1,1',3,3'-tetramethyl-, (1R,1'R,3R,3'R,4R,4'R)- [ACD/Index Name]
β-D-Glucopyranoside de (1R,1'R,3R,3'R,4R,4'R)-4,4',5',9,10,10'-hexahydroxy-1,1',3,3'-tétraméthyl-7,8-dioxo-3,3',4,4',7,8-hexahydro-1H,1'H-6,9'-bibenzo[g]isochromén-7'-yle [French] [ACD/IUPAC 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: 1034.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.4±3.0 kJ/mol
Flash Point: 325.9±27.8 °C
Index of Refraction: 1.777
Molar Refractivity: 174.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 69.3±0.5 10-24cm3
Surface Tension: 111.5±5.0 dyne/cm
Molar Volume: 417.8±5.0 cm3

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