2758
  DSViewer          3D                             0

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.7581   -0.3360   -1.2317 O   0  0  0  0  0  0  0  0  0  1
    4.4403    0.4023    0.9803 C   0  0  0  0  0  0  0  0  0  2
    4.0257   -1.6741   -0.5667 C   0  0  0  0  0  0  0  0  0  3
    4.1718    0.8831   -0.4527 C   0  0  0  0  0  0  0  0  0  4
    3.6544   -0.5876    1.8399 C   0  0  0  0  0  0  0  0  0  5
    5.6755   -0.6233    0.8012 C   0  0  0  0  0  0  0  0  0  6
    3.2123   -1.7742    0.8201 C   0  0  0  0  0  0  0  0  0  7
    5.4572   -1.7604   -0.2142 C   0  0  0  0  0  0  0  0  0  8
    3.6250   -2.8114   -1.5213 C   0  0  0  0  0  0  0  0  0  9
    5.4320    1.5750   -1.0537 C   0  0  0  0  0  0  0  0  0 10
    3.0056    1.9002   -0.5032 C   0  0  0  0  0  0  0  0  0 11
    3.3677    0.2573    0.7894 H   0  0  0  0  0  0  0  0  0 12
    4.2818   -0.9834    2.6386 H   0  0  0  0  0  0  0  0  0 13
    6.5437   -0.0486    0.4788 H   0  0  0  0  0  0  0  0  0 14
    5.8785   -1.0756    1.7719 H   0  0  0  0  0  0  0  0  0 15
    2.7764   -0.1069    2.2714 H   0  0  0  0  0  0  0  0  0 16
    5.6852   -2.7268    0.2354 H   0  0  0  0  0  0  0  0  0 17
    6.0803   -1.6133   -1.0964 H   0  0  0  0  0  0  0  0  0 18
    2.1453   -1.6886    0.6147 H   0  0  0  0  0  0  0  0  0 19
    3.4172   -2.7386    1.2849 H   0  0  0  0  0  0  0  0  0 20
    3.8172   -3.7721   -1.0437 H   0  0  0  0  0  0  0  0  0 21
    4.2090   -2.7391   -2.4388 H   0  0  0  0  0  0  0  0  0 22
    2.5643   -2.7302   -1.7590 H   0  0  0  0  0  0  0  0  0 23
    5.6880    2.4487   -0.4544 H   0  0  0  0  0  0  0  0  0 24
    5.2230    1.8859   -2.0773 H   0  0  0  0  0  0  0  0  0 25
    6.2677    0.8752   -1.0504 H   0  0  0  0  0  0  0  0  0 26
    3.2793    2.7955    0.0549 H   0  0  0  0  0  0  0  0  0 27
    2.1149    1.4546   -0.0602 H   0  0  0  0  0  0  0  0  0 28
    2.8005    2.1674   -1.5399 H   0  0  0  0  0  0  0  0  0 29
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 12  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAGgAAAAAADUSAgAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME>
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEEGYLXZBRQIMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(O1)(CC2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(O1)(CC2)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_COORDINATE_TYPE>
1
5
255

$$$$
