12309287
  -OEChem-06191312322D

 19 19  0     1  0  0  0  0  0999 V2000
    5.0420   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.2315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3100   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.7315    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -1.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  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  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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  ISO  1   6  13
M  END
> <PUBCHEM_COMPOUND_CID>
12309287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADESggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABYAAAACQAAFIAAAAACIBAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-4-methyl-tetrahydropyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-4-methyl-2-oxanone

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-4-methyloxan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-4-oxidanyl-oxan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-4-methyl-tetrahydropyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1

> <PUBCHEM_IUPAC_INCHIKEY>
JYVXNLLUYHCIIH-AZXPZELESA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
131.066349

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
131.134455

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCOC(=O)C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCOC(=O)[13CH2]1)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.066349

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  2  3

$$$$