ChemSpider 2D Image | (3R,4S,5R,6R)-3,4,5,6,7-Pentahydroxy-1-(4-hydroxyphenyl)-1,2-heptanedione | C13H16O8

(3R,4S,5R,6R)-3,4,5,6,7-Pentahydroxy-1-(4-hydroxyphenyl)-1,2-heptanedione

  • Molecular FormulaC13H16O8
  • Average mass300.261 Da
  • Monoisotopic mass300.084503 Da
  • ChemSpider ID53608312

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,5R,6R)-3,4,5,6,7-Pentahydroxy-1-(4-hydroxyphenyl)-1,2-heptandion [German] [ACD/IUPAC Name]
(3R,4S,5R,6R)-3,4,5,6,7-Pentahydroxy-1-(4-hydroxyphenyl)-1,2-heptanedione [ACD/IUPAC Name]
(3R,4S,5R,6R)-3,4,5,6,7-Pentahydroxy-1-(4-hydroxyphényl)-1,2-heptanedione [French] [ACD/IUPAC Name]
D-gluco-Heptos-2-ulose, 1-(4-hydroxyphenyl)- [ACD/Index Name]
1-(4-hydroxybenzoyl)glucose
25545-07-7 [RN]
MFCD28975363

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

Density: 1.6±0.1 g/cm3
Boiling Point: 683.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 381.2±28.0 °C
Index of Refraction: 1.653
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.63
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 93.4±3.0 dyne/cm
Molar Volume: 188.1±3.0 cm3

Click to predict properties on the Chemicalize site


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