71426835
  -OEChem-04252416472D

 64 64  0     1  0  0  0  0  0999 V2000
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    8.2500    0.0000 O   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
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7500    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
    7.1962    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -7.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 13  2  1  1  0  0  0
  2 59  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71426835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAijSiAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeK6LyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-6-(3-formylphenoxy)-2-hydroxy-hexyl] decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid [(2R)-6-(3-formylphenoxy)-2-hydroxyhexyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-6-(3-formylphenoxy)-2-hydroxyhexyl] decanoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-6-(3-formylphenoxy)-2-hydroxyhexyl] decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-6-(3-methanoylphenoxy)-2-oxidanyl-hexyl] decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid [(2R)-6-(3-formylphenoxy)-2-hydroxy-hexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O5/c1-2-3-4-5-6-7-8-15-23(26)28-19-21(25)13-9-10-16-27-22-14-11-12-20(17-22)18-24/h11-12,14,17-18,21,25H,2-10,13,15-16,19H2,1H3/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOZHIIJLKWYRPD-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
392.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OCC(CCCCOC1=CC=CC(=C1)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OC[C@@H](CCCCOC1=CC=CC(=C1)C=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  2  5
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$