ContaminantDB: Showing structure for CHEM012586: 5-Ethyl-1,3-dioxane-5-methanol

78860
  -OEChem-10091913113D

24 24  0     0  0  0  0  0  0999 V2000
    1.6234   -1.0135   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.9593    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.9355   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.0688    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -0.4467    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.3408   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.7350    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.7834   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -1.2668    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -0.2767    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.4406    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.0364    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -2.0405    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -1.8736   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    1.7107    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.2027    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.2538   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    1.1175   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.7198   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -2.2098   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -1.5455    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.8861    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.0450   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    2.4686   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78860

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
2
8
12
4
9
3
5
11
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.56
2 -0.56
24 0.4
3 -0.68
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 9 hydrophobe
6 1 2 4 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001340C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9976

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18192714668602866355
12138202 97 18115859698926335599
12423570 1 16664590017669327230
137420 1 13291839602636325141
16945 1 18337680805347652658
20711978 78 17275112708182746550
21040471 1 17754168687364582101
21922407 69 15864066546751382452
21930827 45 18190732038420857545
29004967 10 17917715686282807354
5084963 1 18413107290244099074

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3
1.55
1.05
0.04
0.35
0.04
-0.74
0.17
-0.43
-0.32
-0.07
0.16
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.83

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012586: 5-Ethyl-1,3-dioxane-5-methanol

Structure for CHEM012586: 5-Ethyl-1,3-dioxane-5-methanol