Molecule FYI-1014258

A

Molecule Summary:

ID: FYI-1014258
Names:
InChIKey: RPKCUYGLFBOJOD-AATRIKPKSA-N
SMILES: CC(C)(CO)COC(=O)/C=C/C(=O)OCC(C)(C)CO

Received at FYIcenter.com on: 2025-03-17

Molecule ID: FYI-1014258 Edit

Molecule Structure InChIKey: RPKCUYGLFBOJOD-AATRIKPKSA-N

Molecule Structure SMILES String: CC(C)(CO)COC(=O)/C=C/C(=O)OCC(C)(C)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1014258
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.6986    9.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    5.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    8.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    8.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4459    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    2.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014258-3D
FYIcenter.com

 44 43  0     0  0  0  0  0  0999 V2000
   -2.9087    0.2429    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.2430   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.2025   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.2029    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.2415    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.2448   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.2432   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.2429    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.2425    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.2437   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -1.0240   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -1.0256    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176    0.2714    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.4981   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    0.2725   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    1.4964    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    0.2424    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.2438   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.2431   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.2428    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    1.1383    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -0.6366    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.6335   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    1.1398   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5273    0.2448   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    1.1839   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.5815   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    2.4121    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550    1.5353    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.5077    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -2.9594   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -2.9608    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8602    0.2420    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
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 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
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 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$

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2025-04-11, 566👍, 0💬