Molecule FYI-1003707

A

Molecule Summary:

ID: FYI-1003707
Names:
InChIKey: OMVSWZDEEGIJJI-UHFFFAOYSA-N
SMILES: CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C

Received at FYIcenter.com on: 2023-07-20

Molecule ID: FYI-1003707 Edit

Molecule Structure InChIKey: OMVSWZDEEGIJJI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003707
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   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
    3.6373    2.8000    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
    1.2124    2.8000    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
    0.0000    2.1000    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  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  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
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003707-3D
FYIcenter.com

 50 49  0     1  0  0  0  0  0999 V2000
   -1.2608   -0.3606   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.4821   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.4969    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.5580   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    1.7208   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    0.8270    0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1894    1.4769    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.9031   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    2.1959   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.9561    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    1.9569   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.6825    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.3036    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -2.0931   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -0.2494   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.6345    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -2.5432    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -3.2878   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.9620    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045   -0.7121    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.5157    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.7588    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.0235   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.5159   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    3.0862   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.4045   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    2.5042   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.8021    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    3.3434   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.7221    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    2.0114    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    1.2549   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    2.9661   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    3.6241    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.8522    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7615    0.1506    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -3.2281    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -1.6830    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -3.0557   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.9599   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -3.9633   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -3.8568   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -2.2454    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.7666    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.8967    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.9257    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    0.2357    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -1.4970   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2274👍, 0💬