27209
  -OEChem-04292400332D

 29 30  0     1  0  0  0  0  0999 V2000
    4.6783   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEAAAAAAGgAAAAAADkSAgAACCAAABACIAiDSCAAAAAAgAAAACAAAAEgABAIAIAACEAAEgAAIIQOAwFAPAAAAAAAAAAAAAAYAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,7<I>a</I>-trimethyl-6,7-dihydro-5<I>H</I>-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IMKHDCBNRDRUEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
180.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1=CC(=O)O2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC2(C1=CC(=O)O2)C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  11  3

$$$$
