Molecule FYI-1004308

Home > Molecule

A

Molecule Summary:

ID: FYI-1004308
Names:
InChIKey: VYXPSMUFCGRWJC-UHFFFAOYSA-N
SMILES: CC(C)(O)C(O)Cc1cc(O)ccc1O

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004308 Edit

Molecule Structure InChIKey: VYXPSMUFCGRWJC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(O)C(O)Cc1cc(O)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004308
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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    3.5000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004308-3D
FYIcenter.com

 31 31  0     1  0  0  0  0  0999 V2000
   -3.4115   -0.8478    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.7022   -0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.4933   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.9817    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -0.0618   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.3147   -0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6082    0.0332    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.5159   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    1.3946    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.1559    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.3801   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.9756    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.8795    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.4760   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.3461   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.2509   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.7337    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    0.9707    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -1.5901   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    0.0247   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.3526   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.0795   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    1.6819    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    1.5501    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -0.6976    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.2178    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.9300    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    2.4245   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    0.4271   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.2455   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -2.7407    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  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
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 3061👍, 0💬