Please Wait
Applying Filters...
menu
    • menu
    LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

    Virtual Booth

    Contact Supplier

    Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

    Virtual Booth

    Contact Supplier

    pharmacompass-1-m-2025-11-03

    Virtual Booth

    An Enquiry

    Mission CDMO team brings reliability, resourcefulness, & responsiveness in executing your development project.

    Virtual Booth

    Contact Supplier

    Jai Radhe Sales is your partner for all your sourcing needs.

    Virtual Booth

    Contact Supplier

    pharmacompass-2-m-2025-11-03

    Virtual Booth

    An Enquiry

    Menu

    CAS 51638-91-6

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: Schembl1345738, J-700394, (1r)-2beta-(3-oxo-4-phenoxy-1-butenyl)-3alpha-(benzoyloxy)-5alpha-hydroxycyclopentane-1alpha-acetic acid lactone, (1s,5r,6r,7r)-6-[(e)-3-oxo-4-phenoxy-1-butenyl]-7-benzoyloxy-2-oxabicyclo[3,3,0]octan-3-one, (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopent[b]furan-5-yl benzoate, (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopenta[b]furan-5-yl benzoate
    Molecular Formula
    C24H22O6
    Molecular Weight
    406.4  g/mol
    InChI Key
    MSLKSGJPVJYHJO-JWVPBWIXSA-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-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
    2.1.2 InChI
    InChI=1S/C24H22O6/c25-17(15-28-18-9-5-2-6-10-18)11-12-19-20-13-23(26)29-22(20)14-21(19)30-24(27)16-7-3-1-4-8-16/h1-12,19-22H,13-15H2/b12-11+/t19-,20-,21-,22+/m1/s1
    2.1.3 InChI Key
    MSLKSGJPVJYHJO-JWVPBWIXSA-N
    2.1.4 Canonical SMILES
    C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=CC=C3)C=CC(=O)COC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/C(=O)COC4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl1345738

    2. J-700394

    3. (1r)-2beta-(3-oxo-4-phenoxy-1-butenyl)-3alpha-(benzoyloxy)-5alpha-hydroxycyclopentane-1alpha-acetic Acid Lactone

    4. (1s,5r,6r,7r)-6-[(e)-3-oxo-4-phenoxy-1-butenyl]-7-benzoyloxy-2-oxabicyclo[3,3,0]octan-3-one

    5. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopent[b]furan-5-yl Benzoate

    6. (3ar,4r,5r,6as)-2-oxo-4-((e)-3-oxo-4-phenoxybut-1-enyl)hexahydro-2h-cyclopenta[b]furan-5-yl Benzoate

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 406.4 g/mol
    Molecular Formula C24H22O6
    XLogP33.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass406.14163842 g/mol
    Monoisotopic Mass406.14163842 g/mol
    Topological Polar Surface Area78.9 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1