7528
  -OEChem-04192420062D

 21 21  0     1  0  0  0  0  0999 V2000
    5.0929   -0.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.0710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5929    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -0.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -1.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541   -1.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -0.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -0.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    0.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAAAAAAiQAABAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

> <PUBCHEM_IUPAC_NAME>
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RNVYQYLELCKWAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
132.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(OCC(O1)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(OCC(O1)CO)C

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
5  9  3

$$$$