10105
  -OEChem-05142409242D

 33 33  0     1  0  0  0  0  0999 V2000
    2.7733    0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.5591    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0823   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    2.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    2.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -1.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -2.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
10105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAABAAAHAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-diisopropyl-1,3-dioxolan-4-yl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,2-di(propan-2-yl)-1,3-dioxolan-4-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,2-diisopropyl-1,3-dioxolan-4-yl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HHFOOWPWAXNJNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
188.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C10H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(OCC(O1)CO)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1(OCC(O1)CO)C(C)C

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  13  3

$$$$