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  • Qianhucoumarin B ,152615-14-0,2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-o
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    Qianhucoumarin B
    152615-14-0
    2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9-(acetyloxy)-9,10-dihydro-10-hydroxy-8,8-dimethyl-, (9S-cis)-

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight304.29464 [g/mol]
    Molecular FormulaC16H16O6
    XLogP1.7
    H-Bond Donor1
    H-Bond Acceptor6
    Rotatable Bond Count2
    Exact Mass304.094688
    MonoIsotopic Mass304.094688
    Topological Polar Surface Area82.1
    Heavy Atom Count22
    Formal Charge0
    Complexity511
    Isotope Atom Count0
    Defined Atom StereoCenter Count2
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,
    5-h]chromen-9-yl] acetate
    Canonical SMILES: CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
    Isomeric SMILES: CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O
    InChI: InChI=1/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,
    2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3/t13-,15-/m0/s1

    ChemDrug版权识别码:868682161780206687157
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