Molecule FYI-1016449

A

Molecule Summary:

ID: FYI-1016449
Names:
InChIKey: KOOLTUMDDNLJEJ-DYLHUKMJSA-N
SMILES: C=C[C@@](C)(/C=C/c1ccc(O)c(OC)c1)CCC(=O)O

Received at FYIcenter.com on: 2026-01-08

Molecule ID: FYI-1016449 Edit

Molecule Structure InChIKey: KOOLTUMDDNLJEJ-DYLHUKMJSA-N

Molecule Structure SMILES String: C=C[C@@](C)(/C=C/c1ccc(O)c(OC)c1)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016449
FYIcenter.com

 20 20  0  0  1  0  0  0  0  0999 V2000
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 19 11  1  0  0  0  0
  6 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016449-3D
FYIcenter.com

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.4224   -0.4647   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.0101   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    1.3708   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033    2.2066   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.0774    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    3.2685    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.8487    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    3.5737    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    4.1427    4.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.9897    5.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    5.5254    6.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    5.2735    4.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    6.0764    5.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    6.7147    6.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    4.6923    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.1012    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    2.3588    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    2.0157    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    0.8879    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    3.1213    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.4532   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.0984   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.6459    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    2.3653   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.7102   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    3.1991   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    1.5405    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    3.8624    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    2.9195    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    3.9153    4.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    5.2271    6.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    7.3167    6.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    5.9817    7.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    7.4026    6.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    4.9119    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.5204   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    0.4610    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.9281    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    2.9908   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    3.9591    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$

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2026-02-02, 645👍, 0💬