6433154
  DSViewer          3D                             0

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M  END
> <PUBCHEM_COMPOUND_CID>
6433154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABACIAqDSCAAAAAAgAAAICAEAAEgIBBYAIQACEAAEoAAIoQOIwIAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+/t16-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ROVGZAWFACYCSP-WIURDZCKSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
328.204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.445

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C/C=C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
5  9  6
6  10  5

$$$$