ChemSpider 2D Image | 4-{(1R,2R,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate | C24H29O5

4-{(1R,2R,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate

  • Molecular FormulaC24H29O5
  • Average mass397.485 Da
  • Monoisotopic mass397.202057 Da
  • ChemSpider ID34975659

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

1H-Benzo[b]cyclopenta[d]furan-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-, ion(1-), (1R,2R,8bS)- [ACD/Index Name]
4-{(1R,2R,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-in-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoat [German] [ACD/IUPAC Name]
4-{(1R,2R,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate [ACD/IUPAC Name]
4-{(1R,2R,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-méthyl-1-octén-6-yn-1-yl]-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate [French] [ACD/IUPAC Name]
CHEMBL94694

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

Density:
Boiling Point: 572.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 193.1±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 22.95
ACD/KOC (pH 5.5): 192.91
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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