ChemSpider 2D Image | 1-O-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraenoyl]-beta-D-glucopyranuronatato(2-) | C26H35O9

1-O-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraenoyl]-β-D-glucopyranuronatato(2-)

  • Molecular FormulaC26H35O9
  • Average mass491.551 Da
  • Monoisotopic mass491.228668 Da
  • ChemSpider ID76963087

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1-O-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraenoyl]-β-D-glucopyranuronat [German] [ACD/IUPAC Name]
1-O-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraenoyl]-β-D-glucopyranuronatato(2-) [ACD/IUPAC Name]
1-O-[(2E,4E,6E,8E)-3,7-Diméthyl-9-(2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraenoyl]-β-D-glucopyranuronate [French] [ACD/IUPAC Name]
β-D-Glucopyranuronato, 1-O-[(2E,4E,6E,8E)-3,7-dimethyl-1-oxo-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraen-1-yl]-, ion(1-) [ACD/Index Name]
1-O-(5,6-epoxyretinoyl)-β-D-glucuronide(1-)
1-O-(all-trans-5,6-epoxyretinoyl)-β-D-glucuronate
1-O-(all-trans-5,6-epoxyretinoyl)-β-D-glucuronide(1-)
1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoyl]-β-D-glucopyranuronate
all-trans-5,6-epoxyretinoyl-1-O-(β-D-glucuronate)
  • Miscellaneous

    • Chemical Class:

      A retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy; lic acid function; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139184
      A retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:139184

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

Density:
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 217.6±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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