ChemSpider 2D Image | (2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl beta-D-glucopyranoside | C19H30O7

(2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside

  • Molecular FormulaC19H30O7
  • Average mass370.437 Da
  • Monoisotopic mass370.199158 Da
  • ChemSpider ID7996451

  • 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

(2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2R,3E)-4-[(1R)-2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl]-3-buten-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 4-[(1E,3R)-3-(β-D-glucopyranosyloxy)-1-buten-1-yl]-3,5,5-trimethyl-, (4R)- [ACD/Index Name]
β-D-Glucopyranoside de (2R,3E)-4-[(1R)-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
(6R,9R)-3-Oxo-??-ionol glucoside
(6R,9R)-3-Oxo-α-ionol glucoside
77699-19-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.562
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.29
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.29
Polar Surface Area: 116 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 293.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.06E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  818.5
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.516E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -14.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3343
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4355
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75E-010 Pa (2.06E-012 mm Hg)
  Log Koa (Koawin est  ): 15.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3655 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 219.9655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+013  hours   (1.226E+012 days)
    Half-Life from Model Lake :  3.21E+014  hours   (1.337E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000553        0.637        1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr

Click to predict properties on the Chemicalize site


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