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    CAS 114488-91-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 114488-91-4, [(3ar,4r,5r,6as)-4-[(e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate, Schembl5574542, Amy30072, Ae-641/01179041, (1,1'-biphenyl)-4-carboxylic acid,(3ar,4r,5r,6as)-hexahydro-4-((1e,3r)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)-2-oxo-2h-cyclopenta[b]furan-5-yl ester
    Molecular Formula
    C31H27F3O6
    Molecular Weight
    552.5  g/mol
    InChI Key
    VZWHHXZBHHKWAP-QYNIEUIISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aR,4R,5R,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
    2.1.2 InChI
    InChI=1S/C31H27F3O6/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/h1-15,23,25-28,35H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1
    2.1.3 InChI Key
    VZWHHXZBHHKWAP-QYNIEUIISA-N
    2.1.4 Canonical SMILES
    C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(COC5=CC=CC(=C5)C(F)(F)F)O
    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@H](COC5=CC=CC(=C5)C(F)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114488-91-4

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

    3. Schembl5574542

    4. Amy30072

    5. Ae-641/01179041

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

    7. [1,1'-biphenyl]-4-carboxylic Acid,(3ar,4r,5r,6as)-hexahydro-4-[(1e,3r)-3-hydroxy-4-[3- (trifluoromethyl)phenoxy]-1-buten-1-yl]-2-oxo-2h-cyclopenta[b]furan-5-yl Ester

    2.3 Create Date
    2006-11-06
    3 Chemical and Physical Properties
    Molecular Weight 552.5 g/mol
    Molecular Formula C31H27F3O6
    XLogP36
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass552.17597306 g/mol
    Monoisotopic Mass552.17597306 g/mol
    Topological Polar Surface Area82.1 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity892
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1