SynCED: Showing structure for CHEM056880: (2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal

10877796
  -OEChem-09172600253D

29 29  0     0  0  0  0  0  0999 V2000
   -0.6791    0.2126    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.2148   -1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.3756    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.3734   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.5015    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -0.7831   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.1885   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.4607    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.1463   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -1.6157   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    0.7581    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.0127    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -1.4625    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.4600   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.0090   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7869    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    2.0994    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7884   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.5407   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -1.8652   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.5423    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -1.2796   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.5503    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -1.8893    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -2.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.8889   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    1.8401    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10877796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
12
10
14
11
8
3
9
4
13
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.29
11 -0.12
12 0.14
13 0.5
2 -0.56
25 0.15
29 0.06
3 -0.57
5 0.28
6 0.28
9 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
6 1 2 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A5FB6400000001

> <PUBCHEM_MMFF94_ENERGY>
25.9178

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411419514088690248
11132069 177 16515406261330493071
11401426 45 16008741433775194791
12932764 1 17632284683814854248
13024252 1 11818990790777901017
13296908 3 18411702041327191670
13760787 19 18202844344580556543
14123238 8 17748826336732943798
14144814 61 16988848254616169210
14325111 11 18410573959381705826
14993402 34 17060617797834640360
15775835 57 18131913754102845126
16945 1 15647058144527398099
18186145 218 17749951055365634910
190213 19 17489871540134453892
200 152 18410571807613646546
20201158 50 17603586335340132482
20279233 1 17385445418780640002
20645464 45 17385444323379148705
20645476 183 17774998007460890527
20645477 56 18260267417520530029
20645477 70 18339921498666418270
22485316 2 18334292058865776823
23048698 100 18060139817017051818
23380061 127 18334855026399818553
23402539 116 16588294020901830303
23557571 272 16950277382666727254
23559900 14 16660644042948087586
3248919 1 17603876601909124222
4175511 318 17489584554461871901
474 4 17843955073873380760
69090 78 17530962514019971091

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
8.02
1.15
1.02
4.95
0.06
0
-0.28
0
0.03
0
-0.61
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.706

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM056880: (2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal

Structure for CHEM056880: (2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal

Structure