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    BUILDING BLOCK

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    Chemistry

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    Also known as: 35697-16-6, (6s,7r)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol, Einecs 252-682-6, Tetralin-2beta,3beta,8-triol, Schembl10454755, Dtxsid70189210
    Molecular Formula
    C10H12O3
    Molecular Weight
    180.20  g/mol
    InChI Key
    AUKZSCHMOAPNEN-VHSXEESVSA-N
    CAS 35697-16-6
    1 2D Structure

    CAS 35697-16-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol
    2.1.2 InChI
    InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2/t9-,10+/m0/s1
    2.1.3 InChI Key
    AUKZSCHMOAPNEN-VHSXEESVSA-N
    2.1.4 Canonical SMILES
    C1C(C(CC2=C1C=CC=C2O)O)O
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@@H](CC2=C1C=CC=C2O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 35697-16-6

    2. (6s,7r)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol

    3. Einecs 252-682-6

    4. Tetralin-2beta,3beta,8-triol

    5. Schembl10454755

    6. Dtxsid70189210

    7. Zinc32201467

    8. 5,6,7,8-tetrahydro-1,6,7-naphthalenetriol #

    9. A822948

    10. 1,6,7-naphthalenetriol, 5,6,7,8-tetrahydro-, Cis-

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 180.20 g/mol
    Molecular Formula C10H12O3
    XLogP30.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass180.078644241 g/mol
    Monoisotopic Mass180.078644241 g/mol
    Topological Polar Surface Area60.7 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity183
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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