ChemSpider 2D Image | genipin gentiobioside | C23H34O15

genipin gentiobioside

  • Molecular FormulaC23H34O15
  • Average mass550.507 Da
  • Monoisotopic mass550.189758 Da
  • ChemSpider ID2339749

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,4aS,7aS)-1-{[6-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-7-(hydroxyméthyl)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
29307-60-6 [RN]
Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)- [ACD/Index Name]
Genipin 1-gentiobioside
genipin gentiobioside
genipin-1-b-D-gentiobioside
Methyl (1S,4aS,7aS)-1-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aS,7aS)-1-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
[29307-60-6] [RN]
Cyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1α,4aα,7aα))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0NI5399RDZ [DBID]
UNII:0NI5399RDZ [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 835.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.1±6.0 kJ/mol
Flash Point: 281.0±27.8 °C
Index of Refraction: 1.647
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 234 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 90.6±5.0 dyne/cm
Molar Volume: 336.5±5.0 cm3

Click to predict properties on the Chemicalize site


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