ChemSpider 2D Image | (2E,4E,6E,8E,10R,11S)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetrae noic acid | C31H40O8

(2E,4E,6E,8E,10R,11S)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetrae noic acid

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID9072098

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2E,4E,6E,8E,10R,11S)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetrae noic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10R,11S)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetrae nsäure [German] [ACD/IUPAC Name]
2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-[(3R,4aR,8S,10S,10bR)-2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-1-oxo-1H-naphtho[2,1-b]pyran-10-yl] ester, (2E,4E, 6E,8E,10R,11S)- [ACD/Index Name]
Acide (2E,4E,6E,8E,10R,11S)-10-hydroxy-12-{[(3R,4aR,8S,10S,10bR)-3-hydroxy-4a,8,10b-triméthyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromén-10-yl]oxy}-5,9,11-triméthyl-12-oxo-2,4,6,8-dodéca tétraénoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 16.65
ACD/KOC (pH 5.5): 117.93
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 130 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 437.2±5.0 cm3

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