2839751
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2577    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2144   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.6178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9086   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.6178    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618    0.8493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    1.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8601   -0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357   -0.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7816    0.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433    1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677    1.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    0.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  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
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2839751

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAARAAIAAAAiQAAEAAAGAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)-2-heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O3/c1-10(6-5-7-13(3,4)14)8-12-15-9-11(2)16-12/h10-12,14H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AKZXNDJMPSPJQM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
230.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)CC(C)CCCC(C)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)CC(C)CCCC(C)(C)O

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
12  16  3
4  11  3
8  6  3

$$$$
