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    CAS 223595-20-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 223595-20-8, 2-[(1r)-1-methyl-2-trityl-1,3-dihydroisoindol-5-yl]-1,3,6,2-dioxazaborocane, 2,3-dihydro-(1r)-methyl-5-(tetrahydro-4h-1,3,6,2-dioxazaborocin-2-yl)-2-(triphenylmethyl)-1h-isoindole, Schembl2902419, Dtxsid90945012, Zinc169976056
    Molecular Formula
    C32H33BN2O2
    Molecular Weight
    488.4  g/mol
    InChI Key
    RQCOQFKQRXOKEP-RUZDIDTESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(1R)-1-methyl-2-trityl-1,3-dihydroisoindol-5-yl]-1,3,6,2-dioxazaborocane
    2.1.2 InChI
    InChI=1S/C32H33BN2O2/c1-25-31-18-17-30(33-36-21-19-34-20-22-37-33)23-26(31)24-35(25)32(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-18,23,25,34H,19-22,24H2,1H3/t25-/m1/s1
    2.1.3 InChI Key
    RQCOQFKQRXOKEP-RUZDIDTESA-N
    2.1.4 Canonical SMILES
    B1(OCCNCCO1)C2=CC3=C(C=C2)C(N(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C
    2.1.5 Isomeric SMILES
    B1(OCCNCCO1)C2=CC3=C(C=C2)[C@H](N(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 223595-20-8

    2. 2-[(1r)-1-methyl-2-trityl-1,3-dihydroisoindol-5-yl]-1,3,6,2-dioxazaborocane

    3. 2,3-dihydro-(1r)-methyl-5-(tetrahydro-4h-1,3,6,2-dioxazaborocin-2-yl)-2-(triphenylmethyl)-1h-isoindole

    4. Schembl2902419

    5. Dtxsid90945012

    6. Zinc169976056

    7. 595d208

    8. 2-[(1r)-1-methyl-2-trityl-2,3-dihydro-1h-5-isoindolyl]-1,3,6,2-dioxazaborocane

    9. 5-(1,3,6,2-dioxazaborocan-2-yl)-1-methyl-2-(triphenylmethyl)-2,3-dihydro-1h-isoindole

    10. (1r)-5-(5,6,7,8-tetrahydro-4h-1,3,6,2-dioxazaborocine-2-yl)-1-methyl-2-tritylisoindoline

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 488.4 g/mol
    Molecular Formula C32H33BN2O2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass488.2635085 g/mol
    Monoisotopic Mass488.2635085 g/mol
    Topological Polar Surface Area33.7 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity649
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1