167995869
  -OEChem-04292400252D

 49 50  0     1  0  0  0  0  0999 V2000
    6.7521   -1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357   -0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.2529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9398    0.2471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8058   -1.2529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9398    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    1.7471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7521    0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -2.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    0.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -1.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    2.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    1.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    1.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -1.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -2.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167995869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADVSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgABBIAIQACUAAFwAAIMYPK6HyOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7Z,10Z)-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(7Z,10Z)-6-hydroxy-6,10-dimethyl-3-methylene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>Z</I>,10<I>Z</I>)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3<I>a</I>,4,5,11<I>a</I>-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(7Z,10Z)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7Z,10Z)-6,10-dimethyl-3-methylidene-6-oxidanyl-2,9-bis(oxidanylidene)-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(7Z,10Z)-6-hydroxy-2,9-diketo-6,10-dimethyl-3-methylene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8-

> <PUBCHEM_IUPAC_INCHIKEY>
DUQSSEQKLJQACA-NJMVCRMVSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
348.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/C2C(C(CC(/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
8  2  3
11  3  3
7  12  3
9  13  3

$$$$
