ChemSpider 2D Image | (2S,3R,4R,4aS,10aS)-8-[(E)-(Hydroxyimino)methyl]-3,4a-dimethoxy-2-methyl-6-(2-pyridinyl)-3,4,4a,10a-tetrahydro-2H-pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridin-4-ol | C19H21N3O7

(2S,3R,4R,4aS,10aS)-8-[(E)-(Hydroxyimino)methyl]-3,4a-dimethoxy-2-methyl-6-(2-pyridinyl)-3,4,4a,10a-tetrahydro-2H-pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridin-4-ol

  • Molecular FormulaC19H21N3O7
  • Average mass403.386 Da
  • Monoisotopic mass403.137939 Da
  • ChemSpider ID28289457

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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(2S,3R,4R,4aS,10aS)-8-[(E)-(Hydroxyimino)methyl]-3,4a-dimethoxy-2-methyl-6-(2-pyridinyl)-3,4,4a,10a-tetrahydro-2H-pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridin-4-ol [German] [ACD/IUPAC Name]
(2S,3R,4R,4aS,10aS)-8-[(E)-(Hydroxyimino)methyl]-3,4a-dimethoxy-2-methyl-6-(2-pyridinyl)-3,4,4a,10a-tetrahydro-2H-pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridin-4-ol [ACD/IUPAC Name]
(2S,3R,4R,4aS,10aS)-8-[(E)-(Hydroxyimino)méthyl]-3,4a-diméthoxy-2-méthyl-6-(2-pyridinyl)-3,4,4a,10a-tétrahydro-2H-pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridin-4-ol [French] [ACD/IUPAC Name]
2H-Pyrano[2',3':5,6][1,4]dioxino[2,3-c]pyridine-8-carboxaldehyde, 3,4,4a,10a-tetrahydro-4-hydroxy-3,4a-dimethoxy-2-methyl-6-(2-pyridinyl)-, oxime, (2S,3R,4R,4aS,10aS)- [ACD/Index Name]
cyanogriside 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: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.85
ACD/KOC (pH 5.5): 262.66
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 14.84
ACD/KOC (pH 7.4): 231.31
Polar Surface Area: 125 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 268.1±7.0 cm3

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