16070752
 OpenBabel05082101102D

 49 50  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16070752

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
326

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAGgAAAAAADwCwgAMCCAAABACAAiBCAAAAAAAgAAAACAAAAAgQAAIAAQAiAAAFgAAMAAOAwEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-5-sec-butyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
5-butan-2-yl-2-(2,4-dimethyl-1-cyclohex-3-enyl)-5-methyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
5-butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-5-sec-butyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DASQRZJTRKBKPP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
266.22458

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H30O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1(COC(OC1)C2CCC(=CC2C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1(COC(OC1)C2CCC(=CC2C)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.22458

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
4  6  3
5  15  3
9  17  3

$$$$
