9817607
  -OEChem-09122102182D

 47 47  0     0  0  0  0  0  0999 V2000
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9817607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjKGMRqCcCMkwBELuAfI6PyOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hydroxy-3-methoxy-phenyl)methyl 7-methyloctanoate

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyloctanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate

> <PUBCHEM_IUPAC_NAME>
(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methoxy-4-oxidanyl-phenyl)methyl 7-methyloctanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methylcaprylic acid vanillyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BXBVPYSHEOQGHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
294.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
