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    CAS 1215268-15-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1215268-15-7, 1402150-30-4, 2-(((3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol ethanedioate, 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol oxa, 2-[[(3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic acid, 2-[[(3as,4r,6s,6ar)-4-aminotetrahydro-2,2-dimethyl-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol oxa
    Molecular Formula
    C12H21NO8
    Molecular Weight
    307.30  g/mol
    InChI Key
    HIQMXNAXTWONJI-WZSOELRKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic acid
    2.1.2 InChI
    InChI=1S/C10H19NO4.C2H2O4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;3-1(4)2(5)6/h6-9,12H,3-5,11H2,1-2H3;(H,3,4)(H,5,6)/t6-,7+,8+,9-;/m1./s1
    2.1.3 InChI Key
    HIQMXNAXTWONJI-WZSOELRKSA-N
    2.1.4 Canonical SMILES
    CC1(OC2C(CC(C2O1)OCCO)N)C.C(=O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO)N)C.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1215268-15-7

    2. 1402150-30-4

    3. 2-(((3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol Ethanedioate

    4. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol Oxa

    5. 2-[[(3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic Acid

    6. 2-[[(3as,4r,6s,6ar)-4-aminotetrahydro-2,2-dimethyl-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol Oxa

    7. Schembl2131991

    8. Dtxsid90736785

    9. Cs-m1860

    10. Akos016011297

    11. Ac-27492

    12. Cs-14365

    13. A891592

    14. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol Oxalate(1:x)

    15. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanoloxalate

    16. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanoloxalate(1:x)

    17. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol Oxalate

    18. Oxalic Acid--2-{[(3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-2h,3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol (1/1)

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 307.30 g/mol
    Molecular Formula C12H21NO8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass307.12671663 g/mol
    Monoisotopic Mass307.12671663 g/mol
    Topological Polar Surface Area149 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity305
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2