11062957
  -OEChem-05102414322D

 27 28  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  1  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
    2.3660    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
    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
    4.6783    0.6217    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
    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
    2.8660   -1.8030    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
    1.4631   -0.9930    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
    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
  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11062957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADkSAgAACCAAABACIAiDSCAAAAAAgAAAICAAAAEgABAIAIQACEAAEgAAIIQOAAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7aR)-4,4,7a-trimethyl-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(7aR)-4,4,7a-trimethyl-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>a</I><I>R</I>)-4,4,7<I>a</I>-trimethyl-5<I>H</I>-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7aR)-4,4,7a-trimethyl-5H-benzofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VGQSMHFBCKKQHB-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
178.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC=CC2(C1=CC(=O)O2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C=CCC(C1=CC(=O)O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  12  5

$$$$