ChemSpider 2D Image | (4aS,5R,6S)-3-Hydroxy-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-glucopyranoside | C16H22O10

(4aS,5R,6S)-3-Hydroxy-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl β-D-glucopyranoside

  • Molecular FormulaC16H22O10
  • Average mass374.340 Da
  • Monoisotopic mass374.121307 Da
  • ChemSpider ID82951761

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4aS,5R,6S)-3-Hydroxy-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
(4aS,5R,6S)-3-Hydroxy-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-hydroxy-, (4aS,5R,6S)- [ACD/Index Name]
β-D-Glucopyranoside de (4aS,5R,6S)-3-hydroxy-1-oxo-5-vinyl-4,4a,5,6-tétrahydro-1H,3H-pyrano[3,4-c]pyran-6-yle [French] [ACD/IUPAC Name]
(4aS,5R,6S)-5-ethenyl-3-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
60077-46-5 [RN]
Secologanic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 681.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.4±6.0 kJ/mol
Flash Point: 250.0±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -4.09
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 238.4±5.0 cm3

Click to predict properties on the Chemicalize site


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