ChemSpider 2D Image | 2,3,4,5,6,7,13,15-Octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-14-yl 3,4,5-trihydroxybenzoate | C27H22O18

2,3,4,5,6,7,13,15-Octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-14-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC27H22O18
  • Average mass634.453 Da
  • Monoisotopic mass634.080627 Da
  • ChemSpider ID286908

More details:






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

2,3,4,5,6,7,13,15-Octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-14-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
2,3,4,5,6,7,13,15-Octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-14-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de 2,3,4,5,6,7,13,15-octahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundécin-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 9,11,11a,13,14,15,15a,17-octahydro-2,3,4,5,6,7,13,15-octahydroxy-9,17-dioxodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-14-yl ester [ACD/Index Name]
HIPPOMANIN A

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

NSC287439 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 1280.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 200.8±3.0 kJ/mol
Flash Point: 418.8±27.8 °C
Index of Refraction: 1.881
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 102.42
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 53.04
Polar Surface Area: 311 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 183.8±5.0 dyne/cm
Molar Volume: 300.7±5.0 cm3

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