439368
  -OEChem-01250809582D

 19 19  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
    3.1315    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
  5  2  1  6  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  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 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_ID_TYPE>
1

> <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-tetrahydrofuranone

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

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

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

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

> <PUBCHEM_CACTVS_XLOGP>
0.6

> <PUBCHEM_EXACT_MASS>
130.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
130.1418

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
8004183

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20055544

> <PUBCHEM_SUBSTANCE_SYNONYM>
InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H

> <PUBCHEM_XREF_EXT_ID>
20055544

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20055544

> <PUBCHEM_CID_ASSOCIATIONS>
439368  1

> <PUBCHEM_BONDANNOTATIONS>
5  2  6

$$$$