66695403
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66695403

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAAiAAAFAAAHAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylpropyl)-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpropyl)-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_NAME>
2-(2-methylpropyl)-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpropyl)-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isobutyl-1,3-dioxan-5-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O3/c1-6(2)3-8-10-4-7(9)5-11-8/h6-9H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YAJAFGMDEQQNPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
160.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1OCC(CO1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1OCC(CO1)O

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.109944

>  <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

$$$$
