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    Technical details about CAS 54142-64-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 54142-64-2

    BUILDING BLOCK

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    2D Structure
    Also known as: 54142-64-2, (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate, Schembl5575196, Schembl5575212, Zinc8385724, Akos025402012
    Molecular Formula
    C31H25F3O6
    Molecular Weight
    550.5  g/mol
    InChI Key
    FLEHAOYBYPJWKG-SHQPEEILSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
    2.1.2 InChI
    InChI=1S/C31H25F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1
    2.1.3 InChI Key
    FLEHAOYBYPJWKG-SHQPEEILSA-N
    2.1.4 Canonical SMILES
    C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(=O)COC5=CC=CC(=C5)C(F)(F)F
    2.1.5 Isomeric SMILES
    C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)COC5=CC=CC(=C5)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54142-64-2

    2. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

    3. Schembl5575196

    4. Schembl5575212

    5. Zinc8385724

    6. Akos025402012

    7. [(3ar,4r,5r,6as)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

    8. Ac-28179

    9. 142b642

    10. A855006

    11. J-501131

    12. (1,1'-biphenyl)-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-2-oxo-4-((1e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2h-cyclopenta[b]furan-5-yl Ester

    13. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl [1,1'-biphenyl]- 4-carboxylate

    14. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2h-cyclopenta[b]furan-5-yl[1,1'-biphenyl]-4-carboxylate

    15. (3ar,4r,5r,6as)-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]-1e-butenyl]-5-(4-phenylbenzoyloxy)-hexahydro-2h-cyclopenta[b]furan-2-one

    16. [(3ar,4r,5r,6as)-2-oxo-4-[(e)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

    2.3 Create Date
    2006-11-06
    3 Chemical and Physical Properties
    Molecular Weight 550.5 g/mol
    Molecular Formula C31H25F3O6
    XLogP36.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass550.16032300 g/mol
    Monoisotopic Mass550.16032300 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity934
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1