ChemSpider 2D Image | (2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one | C14H24N2O7

(2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one

  • Molecular FormulaC14H24N2O7
  • Average mass332.350 Da
  • Monoisotopic mass332.158356 Da
  • ChemSpider ID59700747
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-on [German] [ACD/IUPAC Name]
(2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one [ACD/IUPAC Name]
(2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-méthyl-6,8-bis(méthylamino)décahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one [French] [ACD/IUPAC Name]
4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, (2R,4aR,5aS,6S,7S,8R,9S,9aR,10aS)- [ACD/Index Name]
spectinomycin [INN] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 231.7±5.0 cm3

Click to predict properties on the Chemicalize site






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