ContaminantDB: Showing structure for CHEM015231: 1,3-Dioxan-4-ol, 2,6-dimethyl-, 4-acetate

13232
  -OEChem-10091910503D

26 26  0     1  0  0  0  0  0999 V2000
   -2.2319    0.2464    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.0745   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.7628   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.0565   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -1.1116   -0.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9376   -1.1730   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.2267   -1.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0636    1.0441    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5094   -1.9044    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    2.4687    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -0.0139    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.6976    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.5518   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -2.2024   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.8453   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.1406   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.6958    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.8338    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -2.9605    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.5262    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    3.1335    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.8578   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.5116    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.6712    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.8114    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.0886    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
21
26
17
37
25
38
8
36
49
31
40
30
41
27
39
44
32
20
47
5
23
45
33
16
7
24
15
1
42
22
35
19
46
12
43
14
4
28
18
11
9
29
13
10
2
48
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
11 0.66
12 0.06
2 -0.56
3 -0.43
4 -0.57
5 0.28
7 0.56
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 1 2 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000033B000000003

> <PUBCHEM_MMFF94_ENERGY>
19.8737

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.336

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17911793884127753185
10857977 72 18129945701145437835
12423570 1 15219489142231505455
13024252 1 12540692570401880415
15076042 46 18410859841153176250
16945 1 18343304747246698455
20645464 45 16559025004644043158
20653085 51 11527408020304648538
21028194 46 17702100266327781584
21524375 3 17911513195119735577
220403 375 17910669865437659145
23211744 41 17840033944429892477
25610 171 18272379688724060513
2748010 2 17913224065366698317
369184 2 17822002120900298694
5084963 1 16917356947657948230
528862 383 17476920632925350465
54338 74 18334574650760733837

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.79
2.06
1.18
3.33
0.81
-0.02
-0.17
1.13
-1.46
0.53
0
-0.34
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.87

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015231: 1,3-Dioxan-4-ol, 2,6-dimethyl-, 4-acetate

Structure for CHEM015231: 1,3-Dioxan-4-ol, 2,6-dimethyl-, 4-acetate