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    CAS 153559-45-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 153559-45-6, Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate, Methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate, Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)benzoate, Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl] benzoate, Dyvlpjyigjzakf-uhfffaoysa-n
    Molecular Formula
    C24H28O3
    Molecular Weight
    364.5  g/mol
    InChI Key
    DYVLPJYIGJZAKF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
    2.1.2 InChI
    InChI=1S/C24H28O3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25)16-7-9-17(10-8-16)22(26)27-6/h7-10,13-14H,11-12H2,1-6H3
    2.1.3 InChI Key
    DYVLPJYIGJZAKF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(C=C1C(=O)C3=CC=C(C=C3)C(=O)OC)C(CCC2(C)C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 153559-45-6

    2. Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate

    3. Methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate

    4. Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)benzoate

    5. Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl] Benzoate

    6. Dyvlpjyigjzakf-uhfffaoysa-n

    7. C24h28o3

    8. Schembl3982018

    9. Dtxsid50471185

    10. Amy24855

    11. Bcp08505

    12. Mfcd12828199

    13. Akos015896396

    14. Methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro Naphthalene-2-carbonyl)benzoate

    15. Ac-24573

    16. As-11441

    17. Cs-0188157

    18. Pentamethyl-2-naphthalenyl)carbonyl]-,methyl

    19. E75997

    20. A809438

    21. Benzoic Acid,4-[(5,6,7,8-tetrahydro-3,5,5,8,8-

    22. Methyl4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoate

    23. 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalene-2carbonyl)-benzoic Acid Methyl Ester

    24. Methyl 4-(1,1,4,4,7-pentamethyltetralin-6-carbonyl)benzoate;desmethylene Oxo-bexarotene Methyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 364.5 g/mol
    Molecular Formula C24H28O3
    XLogP36.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area43.4
    Heavy Atom Count27
    Formal Charge0
    Complexity568
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1