Molecule FYI-1007641

A

Molecule Summary:

ID: FYI-1007641
Names:
InChIKey: ARUHCMLXGLRWFW-ACCUITESSA-N
SMILES: COC(=O)/C(C)=C/C(C)(CCC(C)(CC(C)C(=O)OC)C(=O)OC)C(=O)OC

Received at FYIcenter.com on: 2024-03-07

Molecule ID: FYI-1007641 Edit

Molecule Structure InChIKey: ARUHCMLXGLRWFW-ACCUITESSA-N

Molecule Structure SMILES String: COC(=O)/C(C)=C/C(C)(CCC(C)(CC(C)C(=O)OC)C(=O)OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1007641
FYIcenter.com

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9117    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    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
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
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 14  8  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007641-3D
FYIcenter.com

 60 59  0  0  1  0  0  0  0  0999 V2000
    1.1582   -1.3284   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.5909    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.3973   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.6655   -1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.0438   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780    0.9182    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    1.5553   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119    2.0081   -1.6286 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6886    2.4946   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    0.8042   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -0.4852   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232   -1.7640   -1.8845 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0330   -2.1713   -3.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743   -1.6237   -1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906   -1.4231   -0.5489 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.5027    1.1183    2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -2.9310   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577   -4.0727   -1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5733    0.5990    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.8825    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
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  6 34  1  0  0  0  0
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  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 28 60  1  0  0  0  0
M  END
$$$$

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2024-03-17, 1179👍, 0💬