ChemSpider 2D Image | 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide | C18H22O11

5-(3',4',5'-trihydroxyphenyl)-γ-valerolactone-O-methyl-5'-O-glucuronide

  • Molecular FormulaC18H22O11
  • Average mass414.361 Da
  • Monoisotopic mass414.116211 Da
  • ChemSpider ID35031683

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2(3H)-Furanone, 5-[[3-(β-L-glucopyranuronosyloxy)-4-hydroxy-5-methoxyphenyl]methyl]dihydro- [ACD/Index Name]
2-Hydroxy-3-methoxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl β-L-glucopyranosiduronic acid [ACD/IUPAC Name]
2-Hydroxy-3-methoxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl-β-L-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
5-(3',4',5'-trihydroxyphenyl)-γ-valerolactone-O-methyl-5'-O-glucuronide
Acide β-L-glucopyranosiduronique de 2-hydroxy-3-méthoxy-5-[(5-oxotétrahydro-2-furanyl)méthyl]phényle [French] [ACD/IUPAC Name]
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 760.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 273.2±26.4 °C
Index of Refraction: 1.645
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.97
ACD/LogD (pH 5.5): -5.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 257.7±3.0 cm3

Click to predict properties on the Chemicalize site


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