161367
  -OEChem-04282423272D

 26 27  0     1  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADQCggAICCAAABACIAgDSCAAACAAgIAAAAAEAAAgAABIAAQAAAAAEgAAAAAGIyOCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,7<I>S</I>,7<I>a</I><I>R</I>)-4,7-dimethyl-5,6,7,7<I>a</I>-tetrahydro-4<I>a</I><I>H</I>-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_NAME>
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDKZHVNKFOXMND-NBEYISGCSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
166.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C1C(=O)OC=C2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3  13  6
4  14  6
5  9  6

$$$$
