ChemSpider 2D Image | Methyl (1S,2R,7S,8S,9R)-8-[(2S)-2-(3-furyl)-2-(beta-D-glucopyranosyloxy)ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0~2,7~]dodec-3-ene-3-carboxylate | C27H36O11

Methyl (1S,2R,7S,8S,9R)-8-[(2S)-2-(3-furyl)-2-(β-D-glucopyranosyloxy)ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate

  • Molecular FormulaC27H36O11
  • Average mass536.568 Da
  • Monoisotopic mass536.225769 Da
  • ChemSpider ID71061512

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,7S,8S,9R)-8-[(2S)-2-(3-Furyl)-2-(β-D-glucopyranosyloxy)éthyl]-2,8-diméthyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodéc-3-ène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2S)-2-(3-furanyl)-2-(β-D-glucopyranosyloxy)ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)- [ACD/Index Name]
Methyl (1S,2R,7S,8S,9R)-8-[(2S)-2-(3-furyl)-2-(β-D-glucopyranosyloxy)ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,7S,8S,9R)-8-[(2S)-2-(3-furyl)-2-(β-D-glucopyranosyloxy)ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-en-3-carboxylat [German] [ACD/IUPAC Name]
151200-49-6 [RN]
Borapetoside E
methyl (1S,2R,7S,8S,9R)-8-[(2S)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 383.9±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.46
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.46
Polar Surface Area: 165 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 378.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement