ChemSpider 2D Image | (1R,2R,3R,4S)-1-[(1E,3R)-3-Hydroxy-1-buten-1-yl]-2,6,6-trimethyl-1,2,3,4-cyclohexanetetrol | C13H24O5

(1R,2R,3R,4S)-1-[(1E,3R)-3-Hydroxy-1-buten-1-yl]-2,6,6-trimethyl-1,2,3,4-cyclohexanetetrol

  • Molecular FormulaC13H24O5
  • Average mass260.327 Da
  • Monoisotopic mass260.162384 Da
  • ChemSpider ID30823260

  • 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

(1R,2R,3R,4S)-1-[(1E,3R)-3-Hydroxy-1-buten-1-yl]-2,6,6-trimethyl-1,2,3,4-cyclohexanetetrol [ACD/IUPAC Name]
(1R,2R,3R,4S)-1-[(1E,3R)-3-Hydroxy-1-butén-1-yl]-2,6,6-triméthyl-1,2,3,4-cyclohexanetétrol [French] [ACD/IUPAC Name]
(1R,2R,3R,4S)-1-[(1E,3R)-3-Hydroxy-1-buten-1-yl]-2,6,6-trimethyl-1,2,3,4-cyclohexantetrol [German] [ACD/IUPAC Name]
1,2,3,4-Cyclohexanetetrol, 1-[(1E,3R)-3-hydroxy-1-buten-1-yl]-2,6,6-trimethyl-, (1R,2R,3R,4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.5±6.0 kJ/mol
Flash Point: 156.0±22.5 °C
Index of Refraction: 1.615
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.40
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.40
Polar Surface Area: 101 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 199.9±3.0 cm3

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