Molecule FYI-1004482

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A

Molecule Summary:

ID: FYI-1004482
Names: FURANEOL;
InChIKey: INAXVXBDKKUCGI-UHFFFAOYSA-N
SMILES: CC1C(=O)C(=C(O1)C)O

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004482 Edit

Molecule Names: FURANEOL;

Molecule Structure InChIKey: INAXVXBDKKUCGI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1C(=O)C(=C(O1)C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004482
FYIcenter.com

 17 17  0     1  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    1.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004482-3D
FYIcenter.com

 17 17  0     1  0  0  0  0  0999 V2000
    0.0407    1.4669    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.7964   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.7604    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6481    0.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -0.7439    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    0.5919    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.7049   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    1.0660   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.2325   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.7400    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.9740   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.1162   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    0.4504   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.7823    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462    0.4935   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    1.9354   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -2.5725   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
$$$$

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2023-09-10, 853👍, 0💬