228927
  -OEChem-05191311552D

 39 40  0     1  0  0  0  0  0999 V2000
    3.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAAAAAADFSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgYICKAERCiIAAlgAAMiAeAwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,6-trimethyl-2-(2-phenylethyl)-1,3-dioxane

> <PUBCHEM_IUPAC_CAS_NAME>
4,4,6-trimethyl-2-(2-phenylethyl)-1,3-dioxane

> <PUBCHEM_IUPAC_NAME>
4,4,6-trimethyl-2-(2-phenylethyl)-1,3-dioxane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,6-trimethyl-2-(2-phenylethyl)-1,3-dioxane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,6-trimethyl-2-phenethyl-1,3-dioxane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-12-11-15(2,3)17-14(16-12)10-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBAFKBYUFOEIJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
234.16198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33398

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC(O1)CCC2=CC=CC=C2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(OC(O1)CCC2=CC=CC=C2)(C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.16198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
5  20  3
6  21  3

$$$$