ChemSpider 2D Image | 2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate | C23H28O13

2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate

  • Molecular FormulaC23H28O13
  • Average mass512.461 Da
  • Monoisotopic mass512.153015 Da
  • ChemSpider ID2339083

More details:

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

2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
254-247-6 [EINECS]
39012-20-9 [RN]
4-Hydroxy-3-méthoxybenzoate de 2-(hexopyranosyloxy)-1a-(hydroxyméthyl)-1a,1b,2,5a,6,6a-hexahydrooxiréno[4,5]cyclopenta[1,2-c]pyran-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-methoxy-, 2-(hexopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-6-yl ester [ACD/Index Name]
6-Vanilloylcatalpol
PICROSIDE ?
picroside II
Vanilloyl catalpol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 780.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 267.9±26.4 °C
Index of Refraction: 1.681
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.50
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 197 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 308.5±5.0 cm3

Click to predict properties on the Chemicalize site


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