ChemSpider 2D Image | (1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0~1,6~]dodec-7-yl 3-furoate | C31H34O11

(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 3-furoate

  • Molecular FormulaC31H34O11
  • Average mass582.595 Da
  • Monoisotopic mass582.210083 Da
  • ChemSpider ID90635482

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl 3-furoate [ACD/IUPAC Name]
(1S,2S,5S,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-5-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodec-7-yl-3-furoat [German] [ACD/IUPAC Name]
3-Furancarboxylic acid, (3R,5S,5aS,6S,9S,9aS,10R)-5a-[(acetyloxy)methyl]octahydro-9,10-dihydroxy-2,2,9-trimethyl-4-oxo-6-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-2H-3,9a-methano-1-benzoxepin-5-yl este r [ACD/Index Name]
3-Furoate de (1S,2S,5S,6S,7S,9R,12R)-6-(acétoxyméthyl)-2,12-dihydroxy-2,10,10-triméthyl-8-oxo-5-{[(2E)-3-phényl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.01,6]dodéc-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 145.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1596.86
ACD/KOC (pH 5.5): 6831.19
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1596.85
ACD/KOC (pH 7.4): 6831.16
Polar Surface Area: 159 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 420.3±5.0 cm3

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