ChemSpider 2D Image | Isobutrin | C27H32O15

Isobutrin

  • Molecular FormulaC27H32O15
  • Average mass596.534 Da
  • Monoisotopic mass596.174133 Da
  • ChemSpider ID4444668

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-Propen-1-one, 1-(4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl)-, (E)-
2-Propen-1-one, 3-[3-(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-1-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]-, (2E)- [ACD/Index Name]
5-{(1E)-3-[4-(β-D-Glucopyranosyloxy)-2-hydroxyphenyl]-3-oxo-1-propen-1-yl}-2-hydroxyphenyl β-D-glucopyranoside [ACD/IUPAC Name]
5-{(1E)-3-[4-(β-D-Glucopyranosyloxy)-2-hydroxyphenyl]-3-oxo-1-propen-1-yl}-2-hydroxyphenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Isobutrin
β-D-Glucopyranoside de 5-{(1E)-3-[4-(β-D-glucopyranosyloxy)-2-hydroxyphényl]-3-oxo-1-propén-1-yl}-2-hydroxyphényle [French] [ACD/IUPAC Name]
3,4,2',4'-Tetrahydroxychalcone-3,4'-diglucoside
3,4'-bis-β-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone
5-{(1E)-3-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl β-D-glucopyranoside
536-01-6 [RN]

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

C08649 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chalcones that is <stereo>trans</stereo>-chalcone substituted by <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. ChEBI CHEBI:5989
      A member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at ; positions 4 and 2' respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5989
      A member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. ChEBI CHEBI:5989

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

Density: 1.7±0.1 g/cm3
Boiling Point: 956.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.9±3.0 kJ/mol
Flash Point: 315.7±27.8 °C
Index of Refraction: 1.718
Molar Refractivity: 142.3±0.3 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.10
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 86.6±3.0 dyne/cm
Molar Volume: 360.8±3.0 cm3

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