354159
  -OEChem-04282423112D

 50 51  0     1  0  0  0  0  0999 V2000
    6.8301    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -0.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
354159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADUSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgNJzKEMRqCOiClwBEKqAfAwPAOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid [2-[4-methyl-2-(2-methyl-1-oxopropoxy)phenyl]-2-oxiranyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyric acid [2-(2-isobutyryloxy-4-methyl-phenyl)oxiran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBEFONQGRSUFQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
334.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OCC1(CO1)C2=C(C=C(C=C2)C)OC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)OCC1(CO1)C2=C(C=C(C=C2)C)OC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  8
11  13  8
12  14  8
13  14  8
15  19  3
6  8  3
9  10  8
9  11  8

$$$$
