Molecule FYI-1016592

A

Molecule Summary:

ID: FYI-1016592
Names:
InChIKey: XAFPPDUBIWUMJI-GMOKDWPVSA-N
SMILES: C[C@@H]1C2OC(=O)[C@H]1[C@@H](C(=O)O)C[C@@H]2I

Received at FYIcenter.com on: 2026-01-27

Molecule ID: FYI-1016592 Edit

Molecule Structure InChIKey: XAFPPDUBIWUMJI-GMOKDWPVSA-N

Molecule Structure SMILES String: C[C@@H]1C2OC(=O)[C@H]1[C@@H](C(=O)O)C[C@@H]2I

Download SDF Download SVG Structure in 2D SDF:

FYI-1016592
FYIcenter.com

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.7451    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    4.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    5.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7210    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    2.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  1  0  0  0
  5 11  1  6  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016592-3D
FYIcenter.com

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.3373    1.1090   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    1.1171    0.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4892    2.4820   -0.2935 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2325    2.6124   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.3600   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.0992   -3.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.3453   -1.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9915    0.0755   -0.9313 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8229    0.0959   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    0.8605   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -0.8504   -3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    1.0646    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    2.4900   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6058    3.7392    1.5563 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    0.3900    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.8000   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    2.0876    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.7381    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    3.3005    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.5727   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -0.9289   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.3581   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    1.0668    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.7051    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    2.9152   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  6  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
$$$$

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2026-02-02, 1229👍, 0💬