Molecule FYI-1016404

A

Molecule Summary:

ID: FYI-1016404
Names:
InChIKey: BUBVNXBJJXIMJD-UHFFFAOYSA-N
SMILES: COC(=O)C1CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1

Received at FYIcenter.com on: 2025-12-23

Molecule ID: FYI-1016404 Edit

Molecule Structure InChIKey: BUBVNXBJJXIMJD-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C1CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016404
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016404-3D
FYIcenter.com

 42 42  0  0  1  0  0  0  0  0999 V2000
    1.3700    1.6066    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.2480    2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.2402    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    1.4922    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.9250    0.8585 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8620    0.9012   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.4202   -1.4025 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1966   -0.6220   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.3565   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -1.1195   -2.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.6557   -3.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    0.7112   -4.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -1.6315   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.6638    0.9314 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1263   -1.9979    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -2.8044    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249   -2.6723    2.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -4.0038    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -5.1546    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.3175    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    2.3597    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.7242    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.0204    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.7982    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.1178   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    1.7395   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.3076   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -0.9851   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -1.3569   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.4992   -5.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.2354   -5.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    0.9618   -4.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -1.6490   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -2.5621   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.8469    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.1735    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.2748    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -6.0373    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -5.1830    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -5.1705    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570   -0.2281    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.3186    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
$$$$

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