ChemSpider 2D Image | (1aS,1bS,5S,5aS,6S,6aR)-2-[(beta-D-Glucopyranosyloxy)methyl]-6-hydroxy-6-(hydroxymethyl)-1a,1b,5,5a,6,6a-hexahydrooxireno[3,4]cyclopenta[1,2-c]pyran-5-yl 3-methylbutanoate | C21H32O12

(1aS,1bS,5S,5aS,6S,6aR)-2-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-6-(hydroxymethyl)-1a,1b,5,5a,6,6a-hexahydrooxireno[3,4]cyclopenta[1,2-c]pyran-5-yl 3-methylbutanoate

  • Molecular FormulaC21H32O12
  • Average mass476.472 Da
  • Monoisotopic mass476.189362 Da
  • ChemSpider ID29814268

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1aS,1bS,5S,5aS,6S,6aR)-2-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-6-(hydroxymethyl)-1a,1b,5,5a,6,6a-hexahydrooxireno[3,4]cyclopenta[1,2-c]pyran-5-yl 3-methylbutanoate [ACD/IUPAC Name]
(1aS,1bS,5S,5aS,6S,6aR)-2-[(β-D-Glucopyranosyloxy)methyl]-6-hydroxy-6-(hydroxymethyl)-1a,1b,5,5a,6,6a-hexahydrooxireno[3,4]cyclopenta[1,2-c]pyran-5-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1aS,1bS,5S,5aS,6S,6aR)-2-[(β-D-glucopyranosyloxy)méthyl]-6-hydroxy-6-(hydroxyméthyl)-1a,1b,5,5a,6,6a-hexahydrooxiréno[3,4]cyclopenta[1,2-c]pyran-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1aS,1bS,5S,5aS,6S,6aR)-2-[(β-D-glucopyranosyloxy)methyl]-1a,1b,5,5a,6,6a-hexahydro-6-hydroxy-6-(hydroxymethyl)oxireno[3,4]cyclopenta[1,2-c]pyran-5-yl ester [ACD/Index Name]
[(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate
[(1S,2S,5S,6S,7S)-5-hydroxy-5-(hydroxymethyl)-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
64703-85-1 [RN]
Kanokoside A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 188 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 309.9±5.0 cm3

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