ChemSpider 2D Image | (4S,5S)-4-Hydroxy-2-(hydroxymethyl)-5-[(2S,4Z)-2,6,7-trihydroxy-6,7,8-trimethyl-4,8-nonadien-2-yl]-2-cyclohexen-1-one | C19H30O6

(4S,5S)-4-Hydroxy-2-(hydroxymethyl)-5-[(2S,4Z)-2,6,7-trihydroxy-6,7,8-trimethyl-4,8-nonadien-2-yl]-2-cyclohexen-1-one

  • Molecular FormulaC19H30O6
  • Average mass354.438 Da
  • Monoisotopic mass354.204254 Da
  • ChemSpider ID26606805
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres


More details:






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

(4S,5S)-4-Hydroxy-2-(hydroxymethyl)-5-[(2S,4Z)-2,6,7-trihydroxy-6,7,8-trimethyl-4,8-nonadien-2-yl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4S,5S)-4-Hydroxy-2-(hydroxymethyl)-5-[(2S,4Z)-2,6,7-trihydroxy-6,7,8-trimethyl-4,8-nonadien-2-yl]-2-cyclohexen-1-one [ACD/IUPAC Name]
(4S,5S)-4-Hydroxy-2-(hydroxyméthyl)-5-[(2S,4Z)-2,6,7-trihydroxy-6,7,8-triméthyl-4,8-nonadién-2-yl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-hydroxy-2-(hydroxymethyl)-5-[(1S,3Z)-1,5,6-trihydroxy-1,5,6,7-tetramethyl-3,7-octadien-1-yl]-, (4S,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 329.2±26.6 °C
Index of Refraction: 1.568
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.95
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.95
Polar Surface Area: 118 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 289.2±3.0 cm3

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