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    Technical details about CAS 41639-74-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 41639-74-1

    BUILDING BLOCK

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    2D Structure
    Also known as: 41639-74-1, 2h-cyclopenta[b]furan-2-one,hexahydro-5-hydroxy-4-[(1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl]-,(3ar,4r,5r,6as)-, (3ar,4r,5r,6as)-5-hydroxy-4-[(s,e)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2h-cyclopenta[b]furan-2-one, Hydride-l, Schembl1364380, Amy30082
    Molecular Formula
    C18H22O4
    Molecular Weight
    302.4  g/mol
    InChI Key
    PFIFPUGALHSEKD-RKCGEVCRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
    2.1.2 InChI
    InChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-/m0/s1
    2.1.3 InChI Key
    PFIFPUGALHSEKD-RKCGEVCRSA-N
    2.1.4 Canonical SMILES
    C1C(C(C2C1OC(=O)C2)C=CC(CCC3=CC=CC=C3)O)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](CCC3=CC=CC=C3)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 41639-74-1

    2. 2h-cyclopenta[b]furan-2-one,hexahydro-5-hydroxy-4-[(1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl]-,(3ar,4r,5r,6as)-

    3. (3ar,4r,5r,6as)-5-hydroxy-4-[(s,e)-3-hydroxy-5-phenylpent-1-en-1-yl]hexahydro-2h-cyclopenta[b]furan-2-one

    4. Hydride-l

    5. Schembl1364380

    6. Amy30082

    7. Zinc72190321

    8. (+)-(3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-[(1e,3r)-3-hydroxy-5-phenyl-1-pentenyl]-2h-cyclopenta[b]furan-2-one

    9. Cs-0452285

    10. 639h741

    11. A855000

    12. J-501159

    13. (3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

    14. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-((s,e)-3-hydroxy-5-phenylpent-1-enyl)cyclopenta[b]furan-2-one

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 302.4 g/mol
    Molecular Formula C18H22O4
    XLogP31.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass302.15180918 g/mol
    Monoisotopic Mass302.15180918 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity413
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1