ChemSpider 2D Image | (5R)-5-Hydroxy-4-[(2R,6R)-6-methoxy-5-{(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone | C26H38O5

(5R)-5-Hydroxy-4-[(2R,6R)-6-methoxy-5-{(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID552684
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5R)-5-Hydroxy-4-[(2R,6R)-6-methoxy-5-{(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-[(2R,6R)-6-methoxy-5-{(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-[(2R,6R)-6-méthoxy-5-{(3E)-4-méthyl-6-[(1R)-2,6,6-triméthyl-2-cyclohexén-1-yl]-3-hexén-1-yl}-3,6-dihydro-2H-pyran-2-yl]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(2R,6R)-3,6-dihydro-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-hexen-1-yl]-2H-pyran-2-yl]-5-hydroxy-, (5R)- [ACD/Index Name]
2(5H)-furanone, 4-[(2R)-3,6-dihydro-6-methoxy-5-[(3E)-4-methyl-6-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-hexenyl]-2H-pyran-2-yl]-5-hydroxy-
5-hydroxy-4-{6-methoxy-5-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl}furan-2(5H)-one
5-Hydroxy-4-{6-methoxy-5-[4-methyl-6-(2,6,6-trimethyl-cyclohex-2-enyl)-hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one
luffariolide H

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 192.0±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4078.03
ACD/KOC (pH 5.5): 13364.32
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4060.21
ACD/KOC (pH 7.4): 13305.95
Polar Surface Area: 65 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 386.2±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-014  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  0.007287
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.463E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0032
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4983
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.18E-009 Pa (8.87E-012 mm Hg)
  Log Koa (Koawin est  ): 15.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+003 
       Octanol/air (Koa) model:  611 
   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 = 332.8056 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.140 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   136.393753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.099 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1221
      Log Koc:  3.087 

 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 = 4.658 (BCF = 4.553e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+007  hours   (5.643E+005 days)
    Half-Life from Model Lake : 1.478E+008  hours   (6.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00254         0.16         1000       
   Water     2.18            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3e+003 hr




                    

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