ChemSpider 2D Image | (2Z,4E,6E,8E,10E,12E,14E)-2-{[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]ethynyl}-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl butyrate | C42H58O5

(2Z,4E,6E,8E,10E,12E,14E)-2-{[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]ethynyl}-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl butyrate

  • Molecular FormulaC42H58O5
  • Average mass642.907 Da
  • Monoisotopic mass642.428406 Da
  • ChemSpider ID59700248

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z,4E,6E,8E,10E,12E,14E)-2-{[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]ethinyl}-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl butyrat [German] [ACD/IUPAC Name]
(2Z,4E,6E,8E,10E,12E,14E)-2-{[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]ethynyl}-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxo-2,4,6,8,10,12,14-hexadecaheptaen-1-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]ethynyl]-16-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-6,11,15-trimethyl-16-oxo-2,4,6,8,10,12,14-hex adecaheptaen-1-yl ester [ACD/Index Name]
Butyrate de (2Z,4E,6E,8E,10E,12E,14E)-2-{[(4R)-4-hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]éthynyl}-16-[(1R,4S)-4-hydroxy-1,2,2-triméthylcyclopentyl]-6,11,15-triméthyl-16-oxo-2,4,6,8,10,12,14-hexadéca heptaén-1-yle [French] [ACD/IUPAC Name]
(3R,3'S,5'R)-19-Butanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-β,κ-caroten-6'-one
19-Butanoyloxymytiloxanthin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 764.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.0±6.0 kJ/mol
Flash Point: 223.1±26.4 °C
Index of Refraction: 1.558
Molar Refractivity: 193.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 10.60
ACD/LogD (pH 5.5): 9.28
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2677600.75
ACD/LogD (pH 7.4): 9.28
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2677600.75
Polar Surface Area: 84 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 600.0±5.0 cm3

Click to predict properties on the Chemicalize site


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