42475
  -OEChem-05052407222D

 57 58  0     1  0  0  0  0  0999 V2000
    4.8254    4.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    3.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2168    1.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212   -4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -4.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    2.8270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5686    1.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9487    2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3977    2.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5338    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3469   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489    2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149    3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732   -3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    2.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    1.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    2.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    3.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    4.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    1.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292    0.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    3.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6257    2.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342    3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    3.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -0.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2238    2.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389    2.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399    3.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    3.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -2.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -1.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994    1.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295    2.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446    2.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -2.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   -2.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8221    4.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6956    4.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996   -4.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 15  3  1  6  0  0  0
  3 49  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  6  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  3  0  0  0
 12 34  1  0  0  0  0
 13 16  2  3  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAABIAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgCIACDSCAAAAAAgAAAICAEAAAgQFBIAIQAiUAAFgAAMMAOI4AQOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-[(3<I>S</I>)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1S,3R,4S,5S)-3-[(3S)-3-oxidanyloct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/t15-,16+,17+,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSNBHJFQCNUKMA-ILRSOXBSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
352.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](C=C[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)CC=CCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  6
12  14  1
13  16  1
15  3  6
6  26  5
7  11  5
9  30  6

$$$$