60067815
  -OEChem-05032418572D

 65 67  0     1  0  0  0  0  0999 V2000
    3.8660    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232   -1.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6260    1.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8660    1.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5321    1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8660    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.2796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    2.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    1.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    3.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    3.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -0.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    0.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    0.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -0.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -1.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -3.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -3.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  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 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60067815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAgQIAAAAAAAACAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAICAEAAEgIBBIAIQACEAAEwAAIoYOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylbutanoic acid [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,3<I>R</I>,7<I>S</I>,8<I>S</I>,8<I>a</I><I>R</I>)-3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8<I>a</I>-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-(6-oxidanylidene-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylbutyric acid [(1S,3R,7S,8S,8aR)-8-[2-(6-keto-2,3-dihydropyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3/t16-,17-,19?,20-,21-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BIYWBTKPNWCYHM-LZJBPFGQSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
400.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC=CC(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CCC3CC=CC(=O)O3)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  5
12  18  5
19  16  3
5  30  6
6  10  6
8  17  6

$$$$