ChemSpider 2D Image | (2Z)-[(2S,3R,4S,6R)-6-(beta-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]acetonitrile | C16H25NO9

(2Z)-[(2S,3R,4S,6R)-6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]acetonitrile

  • Molecular FormulaC16H25NO9
  • Average mass375.371 Da
  • Monoisotopic mass375.152924 Da
  • ChemSpider ID68894545

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2Z)-[(2S,3R,4S,6R)-6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexyliden]acetonitril [German] [ACD/IUPAC Name]
(2Z)-[(2S,3R,4S,6R)-6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]acetonitrile [ACD/IUPAC Name]
(2Z)-[(2S,3R,4S,6R)-6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-diméthoxycyclohexylidène]acétonitrile [French] [ACD/IUPAC Name]
2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile
51771-52-9 [RN]
Acetonitrile, 2-[(2S,3R,4S,6R)-6-(β-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
2-[(2S,3R,4S,6R)-2-Hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Acetonitrile, ((2S,3R,4S,6R)-6-(β-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-
Simmondsin [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.93
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 162 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 258.6±5.0 cm3

Click to predict properties on the Chemicalize site


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