Molecule FYI-1007550

A

Molecule Summary:

ID: FYI-1007550
Names:
InChIKey: RJYNBUUFNMTUDN-UHFFFAOYSA-N
SMILES: COC(=O)C1(C)CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1

Received at FYIcenter.com on: 2024-02-29

Molecule ID: FYI-1007550 Edit

Molecule Structure InChIKey: RJYNBUUFNMTUDN-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007550
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    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
    2.4248    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
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    2.4248    0.0000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007550-3D
FYIcenter.com

 45 45  0     0  0  0  0  0  0999 V2000
   -2.1538    2.0394   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.8286    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.1656   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.5884    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.7880   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -1.8458    1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.1163   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.6009    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.4051   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.6247    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    0.0187   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.7910    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    2.3486   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.0285    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.4147   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    1.6005    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.2216   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.5064    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    2.5283   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    1.2931   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -1.2190    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.3288    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    1.4575    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.0337   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0067    2.6962   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2067    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -1.3807    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -1.8432    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -3.4276   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3387   -2.4403   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    3.4765    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.7974    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    2.7010   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    2.1523   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.6116   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    0.5078   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -0.6339    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -2.2594    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.7909   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
$$$$

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2024-03-17, 174👍, 0💬