439368
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    4.7208   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0298    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    1.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  2  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439368

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADhSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBAAAAACQAAFAAADAAACAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-hydroxy-4,4-dimethyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-hydroxy-4,4-dimethyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
(3R)-3-hydroxy-4,4-dimethyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-4,4-dimethyl-3-oxidanyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
SERHXTVXHNVDKA-BYPYZUCNSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
130.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
130.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(COC(=O)C1O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(COC(=O)[C@@H]1O)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
5  2  6

$$$$
