5320807
  -OEChem-04262417032D

 55 56  0     1  0  0  0  0  0999 V2000
    5.6714   -0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -4.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -4.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4904   -2.2024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1102   -4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    0.3291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -4.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5682    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252    3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -3.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -4.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062   -4.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -3.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -3.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -2.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944   -0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    0.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    2.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    1.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472    3.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    2.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -6.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -5.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    4.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    4.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282    6.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9543    6.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAGAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgIBBYAIQACEAAEoAAIoYOIwIAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (3S)-3-[(Z)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]-1-cyclopent-2-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-methyl-4-oxo-3-[(2<I>E</I>)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (3<I>S</I>)-3-[(<I>Z</I>)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (3S)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-methyl-4-oxidanylidene-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (3S)-3-[(Z)-3-methoxy-2-methyl-3-oxidanylidene-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-[(Z)-3-keto-3-methoxy-2-methyl-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid [4-keto-2-methyl-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11-/t16-,18?,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VJFUPGQZSXIULQ-CDPVRPLUSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
372.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)CC1OC(=O)C2[C@@H](C2(C)C)/C=C(/C)\C(=O)OC)C/C=C/C=C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  1  3
7  11  5
8  12  3

$$$$