4332683
  -OEChem-04262420292D

 44 45  0     1  0  0  0  0  0999 V2000
    7.8067    0.9805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.3769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    2.6006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967    2.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  2  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
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  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 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4332683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MYAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGwAACAAADkSAmBAyDoAABgCIAiDSCAICCAAgIAAAiAFECIgNJzKENRqCeiClwBELuAeKyPCPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)benzofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-2-benzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-di<I>tert</I>-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)coumaran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RVNOANDLZIIFHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
330.14427901

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21F3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.14427901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
10  15  8
11  12  8
11  15  8
13  5  3
8  12  8
8  14  8

$$$$