ChemSpider 2D Image | (1S,2S,3R,4R)-4-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-3,5,5-trimethyl-1,2,4-cyclohexanetriol | C13H24O4

(1S,2S,3R,4R)-4-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-3,5,5-trimethyl-1,2,4-cyclohexanetriol

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID30823254
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,2S,3R,4R)-4-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-3,5,5-trimethyl-1,2,4-cyclohexanetriol [ACD/IUPAC Name]
(1S,2S,3R,4R)-4-[(1E,3S)-3-Hydroxy-1-butén-1-yl]-3,5,5-triméthyl-1,2,4-cyclohexanetriol [French] [ACD/IUPAC Name]
(1S,2S,3R,4R)-4-[(1E,3S)-3-Hydroxy-1-buten-1-yl]-3,5,5-trimethyl-1,2,4-cyclohexantriol [German] [ACD/IUPAC Name]
1,2,4-Cyclohexanetriol, 4-[(1E,3S)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (1S,2S,3R,4R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.6±6.0 kJ/mol
Flash Point: 171.9±22.5 °C
Index of Refraction: 1.582
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.03
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.03
Polar Surface Area: 81 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 204.5±3.0 cm3

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