ChemSpider 2D Image | 3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl β-D-glucopyranosiduronic acid | C21H31NO8

3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H31NO8
  • Average mass425.473 Da
  • Monoisotopic mass425.204956 Da
  • ChemSpider ID62549482

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

{(1R,2R)-2-[3-(β-D-Glucopyranuronosyloxy)phenyl]-2-hydroxycyclohexyl}-N,N-dimethylmethanaminium [German] [ACD/IUPAC Name]
{(1R,2R)-2-[3-(β-D-Glucopyranuronosyloxy)phenyl]-2-hydroxycyclohexyl}-N,N-dimethylmethanaminium [ACD/IUPAC Name]
{(1R,2R)-2-[3-(β-D-Glucopyranuronosyloxy)phényl]-2-hydroxycyclohexyl}-N,N-diméthylméthanaminium [French] [ACD/IUPAC Name]
138921-77-4 [RN]
3-[(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl β-D-glucopyranosiduronic acid
3-{(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl}phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
3-{(1R,2R)-2-[(Dimethylamino)methyl]-1-hydroxycyclohexyl}phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 3-{(1R,2R)-2-[(diméthylamino)méthyl]-1-hydroxycyclohexyl}phényle [French] [ACD/IUPAC Name]
Cyclohexanemethanaminium, 2-[3-(β-D-glucopyranuronosyloxy)phenyl]-2-hydroxy-N,N-dimethyl-, inner salt, (1R,2R)- [ACD/Index Name]
β-D-Glucopyranosiduronic acid, 3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 308.1±3.0 cm3

Click to predict properties on the Chemicalize site


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