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    CAS 1103738-30-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1103738-30-2, D-xylo-pentodialdo-5,2-furanose, 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-,(5s)-, (4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methanone, [4-chloro-3-(4-ethoxybenzyl)phenyl][(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanone, Mfcd25977360, Schembl1933523
    Molecular Formula
    C23H25ClO6
    Molecular Weight
    432.9  g/mol
    InChI Key
    TUBVOYXRJBKZBN-MLNNCEHLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methanone
    2.1.2 InChI
    InChI=1S/C23H25ClO6/c1-4-27-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)24)18(25)20-19(26)21-22(28-20)30-23(2,3)29-21/h5-10,12,19-22,26H,4,11H2,1-3H3/t19-,20+,21+,22+/m1/s1
    2.1.3 InChI Key
    TUBVOYXRJBKZBN-MLNNCEHLSA-N
    2.1.4 Canonical SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(=O)C3C(C4C(O3)OC(O4)(C)C)O)Cl
    2.1.5 Isomeric SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(=O)[C@H]3[C@H]([C@H]4[C@@H](O3)OC(O4)(C)C)O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1103738-30-2

    2. D-xylo-pentodialdo-5,2-furanose, 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-,(5s)-

    3. (4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methanone

    4. [4-chloro-3-(4-ethoxybenzyl)phenyl][(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanone

    5. Mfcd25977360

    6. Schembl1933523

    7. Dtxsid701107872

    8. [(3as,5r,6s,6as)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methanone

    9. Amy16727

    10. Bcp16620

    11. Cs-m2124

    12. Akos027253548

    13. (4-chloro-3-(4-ethoxybenzyl)phenyl)((5r,6s)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone

    14. Ds-10326

    15. A920652

    16. (3as,5r,6s,6as)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]benzoyl}-2,2-dimethyl-tetrahydro-2h-furo[2,3-d][1,3]dioxol-6-ol

    17. (5s)-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-o-(1-methylethylidene)-d-xylo-pentodialdo-5,2-furanose

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 432.9 g/mol
    Molecular Formula C23H25ClO6
    XLogP34.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area74.2
    Heavy Atom Count30
    Formal Charge0
    Complexity605
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1