ChemSpider 2D Image | (1r,2s,3s,4r,5r)-4-(Cyclohexylmethylamino)-5-(Hydroxymethyl)cyclopentane-1,2,3-Triol | C13H25NO4

(1r,2s,3s,4r,5r)-4-(Cyclohexylmethylamino)-5-(Hydroxymethyl)cyclopentane-1,2,3-Triol

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID35034512

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1r,2s,3s,4r,5r)-4-(Cyclohexylmethylamino)-5-(Hydroxymethyl)cyclopentane-1,2,3-Triol
(1R,2S,3S,4R,5R)-4-[(Cyclohexylmethyl)amino]-5-(hydroxymethyl)-1,2,3-cyclopentanetriol [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-4-[(Cyclohexylméthyl)amino]-5-(hydroxyméthyl)-1,2,3-cyclopentanetriol [French] [ACD/IUPAC Name]
(1R,2S,3S,4R,5R)-4-[(Cyclohexylmethyl)amino]-5-(hydroxymethyl)-1,2,3-cyclopentantriol [German] [ACD/IUPAC Name]
1,2,3-Cyclopentanetriol, 4-[(cyclohexylmethyl)amino]-5-(hydroxymethyl)-, (1R,2S,3S,4R,5R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 146.3±19.3 °C
Index of Refraction: 1.569
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -3.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 207.1±5.0 cm3

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