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

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

  • Molecular FormulaC23H28O13
  • Average mass512.461 Da
  • Monoisotopic mass512.153015 Da
  • ChemSpider ID10143376

  • defined stereocentres - 6 of 11 defined stereocentres

More details:

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

(1aS,1bS,2S,5aR,6S,6aS)-2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
(1aS,1bS,2S,5aR,6S,6aS)-2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl-3-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
3-Hydroxy-4-méthoxybenzoate de (1aS,1bS,2S,5aR,6S,6aS)-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, 3-hydroxy-4-methoxy-, (1aS,1bS,2S,5aR,6S,6aS)-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-Isovanillylcatalpol

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

NCI60_015419 [DBID]
NSC645270 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 800.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 274.9±27.8 °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: -2.29
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
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


Advertisement