ContaminantDB: Showing structure for CHEM023623: 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene

10899299
  -OEChem-09042102333D

31 32  0     1  0  0  0  0  0999 V2000
    0.9786   -0.3431    0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.3934   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.4480    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2240   -0.3007    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    1.3165   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    0.4115   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.2950   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.2029    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.7832    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.4729    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -1.7312   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -1.6427    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.0711   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    2.2260   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.6045   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -0.3030   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.9557   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    1.9642    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.1578    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -0.0204    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    0.5531    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    1.4833    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -2.3180   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -1.7569   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -2.2420    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.6264    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -2.4360   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -1.9312    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.0133   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.6913   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    0.1735   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 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
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10899299

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
18 0.15
19 0.15
2 -0.56
3 0.7
4 0.28
7 0.42
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
3 7 12 13 hydrophobe
5 1 3 4 5 6 rings
5 2 3 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A64F6300000002

> <PUBCHEM_MMFF94_ENERGY>
31.1366

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15913323593886353009
11031198 65 15647332983726895595
11769659 78 18200589194571119494
12932764 1 17418385678888847940
13296908 3 18113622269946764818
13571099 22 18409163281763319183
13693222 15 17275379910845969386
14128692 85 18188214306985042083
14350558 41 18335986444933662543
16945 1 18409175419267135341
18186145 218 11819273339158897066
20361792 2 17604155830865917398
20653085 51 17167582674679107565
20711985 344 16735793325875090268
21501502 16 17417812794723628456
21524375 3 17410231507743066193
23552423 10 18334868215838280619
3248919 1 18408889537643215106
369184 2 17704070659889384329
5084963 1 18261397745100441122
528886 8 17603572033041001385
74978 22 18260556614558035349
8030462 33 18272378554873799772
81228 2 17916319255171486817

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.05
1.44
1.22
0.12
0.43
0.12
1.24
0.06
0.09
-0.12
-0.1
-0.27
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.097

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023623: 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene

Structure for CHEM023623: 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene