5280497
  -OEChem-05092415202D

 57 58  0     1  0  0  0  0  0999 V2000
    5.9333    4.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299    3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246    1.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -4.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671   -4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    2.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6765    1.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0565    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    3.7627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5055    2.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510    2.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7237   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170    3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227    3.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5624    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3285    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    1.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    2.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    3.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    4.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    2.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332    0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529    1.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    3.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7336    2.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420    3.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2270    3.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -0.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    2.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1478    3.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9327    3.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -2.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0374    2.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2524    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -2.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9299    4.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8034    4.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7270    3.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765   -4.7453    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  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  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>
5280497

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1S,3R,4S,5S)-3-[(E,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)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DSNBHJFQCNUKMA-SCKDECHMSA-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)C/C=C\CCCC(=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>
2

> <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  6
15  3  6
6  26  5
7  11  5
9  30  6

$$$$