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    2D Structure
    Also known as:
    Molecular Formula
    C46H50O20
    Molecular Weight
    922.9  g/mol
    InChI Key
    ZESREECJGPNRQI-JNYUIMQPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    chromen-2-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;1-methoxy-4-[(E)-prop-1-enyl]benzene;(2R,3S,4S,5S)-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
    2.1.2 InChI
    InChI=1S/C15H10O7.C12H22O10.C10H12O.C9H6O2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4;1-3-4-9-5-7-10(11-2)8-6-9;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-5,16-19,21H;3-19H,2H2,1H3;3-8H,1-2H3;1-6H/b;;4-3+;/t;3-,4?,5-,6+,7+,8-,9-,10+,11+,12+;;/m.0../s1
    2.1.3 InChI Key
    ZESREECJGPNRQI-JNYUIMQPSA-N
    2.1.4 Canonical SMILES
    CC=CC1=CC=C(C=C1)OC.CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C/C=C/C1=CC=C(C=C1)OC.C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@H]([C@@H]([C@@H]([C@@H](O2)O)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
    2.2 Create Date
    2006-06-06
    3 Chemical and Physical Properties
    Molecular Weight 922.9 g/mol
    Molecular Formula C46H50O20
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count6
    Exact Mass922.28954398 g/mol
    Monoisotopic Mass922.28954398 g/mol
    Topological Polar Surface Area332 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity1170
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4