ChemSpider 2D Image | (1S,2S,3R,4S,5S)-5-[Bis(hydroxymethyl)amino]-1-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol | C9H19NO7

(1S,2S,3R,4S,5S)-5-[Bis(hydroxymethyl)amino]-1-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol

  • Molecular FormulaC9H19NO7
  • Average mass253.250 Da
  • Monoisotopic mass253.116150 Da
  • ChemSpider ID58130905

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,3R,4S,5S)-5-[Bis(hydroxymethyl)amino]-1-(hydroxymethyl)-1,2,3,4-cyclohexanetetrol [ACD/IUPAC Name]
(1S,2S,3R,4S,5S)-5-[Bis(hydroxyméthyl)amino]-1-(hydroxyméthyl)-1,2,3,4-cyclohexanetétrol [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,5S)-5-[Bis(hydroxymethyl)amino]-1-(hydroxymethyl)-1,2,3,4-cyclohexantetrol [German] [ACD/IUPAC Name]
1,2,3,4-Cyclohexanetetrol, 5-[bis(hydroxymethyl)amino]-1-(hydroxymethyl)-, (1S,2S,3R,4S,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349431/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 528.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 334.6±28.8 °C
Index of Refraction: 1.667
Molar Refractivity: 56.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 114.9±5.0 dyne/cm
Molar Volume: 151.0±5.0 cm3

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