12480741
  DSViewer          3D                             0

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.0472   -3.1520    0.1836 O   0  0  0  0  0  0  0  0  0  1
    4.6777   -0.5006   -0.0591 C   0  0  1  0  0  0  0  0  0  2
    6.0323    0.5365    0.0559 C   0  0  1  0  0  0  0  0  0  3
    6.0975   -1.5665   -0.1817 C   0  0  2  0  0  0  0  0  0  4
    6.8942    0.3579   -1.1813 C   0  0  0  0  0  0  0  0  0  5
    6.9799   -1.0677   -1.3023 C   0  0  0  0  0  0  0  0  0  6
    4.1178   -1.9493    0.1318 C   0  0  0  0  0  0  0  0  0  7
    3.9183   -0.1364   -1.3364 C   0  0  0  0  0  0  0  0  0  8
    5.7984    2.1197    0.2270 C   0  0  0  0  0  0  0  0  0  9
    6.0500   -3.1586   -0.4608 C   0  0  0  0  0  0  0  0  0 10
    2.5972   -2.0773    0.0011 C   0  0  0  0  0  0  0  0  0 11
    2.4436    0.0649   -0.9900 C   0  0  0  0  0  0  0  0  0 12
    7.1912    2.7783    0.3547 C   0  0  0  0  0  0  0  0  0 13
    5.0704    2.8709   -0.9214 C   0  0  0  0  0  0  0  0  0 14
    1.8340   -0.9076   -0.3551 C   0  0  0  0  0  0  0  0  0 15
    0.3520   -0.8673   -0.0581 C   0  0  0  0  0  0  0  0  0 16
    6.5882    0.2612    0.9488 H   0  0  0  0  0  0  0  0  0 17
    6.6122   -1.4848    0.7989 H   0  0  0  0  0  0  0  0  0 18
    6.4194    0.7988   -2.0579 H   0  0  0  0  0  0  0  0  0 19
    7.8803    0.8003   -1.0405 H   0  0  0  0  0  0  0  0  0 20
    8.0068   -1.4092   -1.1719 H   0  0  0  0  0  0  0  0  0 21
    6.6061   -1.4002   -2.2707 H   0  0  0  0  0  0  0  0  0 22
    4.5770   -2.5911   -0.6201 H   0  0  0  0  0  0  0  0  0 23
    4.4019   -2.2933    1.1263 H   0  0  0  0  0  0  0  0  0 24
    4.3254    0.7840   -1.7551 H   0  0  0  0  0  0  0  0  0 25
    4.0172   -0.9420   -2.0639 H   0  0  0  0  0  0  0  0  0 26
    5.2426    2.2881    1.1576 H   0  0  0  0  0  0  0  0  0 27
    7.0653   -3.5543   -0.4847 H   0  0  0  0  0  0  0  0  0 28
    5.5651   -3.3457   -1.4190 H   0  0  0  0  0  0  0  0  0 29
    5.4875   -3.6505    0.3328 H   0  0  0  0  0  0  0  0  0 30
    1.9187    0.9812   -1.2600 H   0  0  0  0  0  0  0  0  0 31
    7.0748    3.8556    0.4728 H   0  0  0  0  0  0  0  0  0 32
    7.7746    2.5727   -0.5428 H   0  0  0  0  0  0  0  0  0 33
    7.7076    2.3718    1.2243 H   0  0  0  0  0  0  0  0  0 34
    4.9842    3.9274   -0.6678 H   0  0  0  0  0  0  0  0  0 35
    4.0750    2.4484   -1.0588 H   0  0  0  0  0  0  0  0  0 36
    5.6403    2.7646   -1.8444 H   0  0  0  0  0  0  0  0  0 37
   -0.0603    0.0846   -0.3924 H   0  0  0  0  0  0  0  0  0 38
    0.1929   -0.9748    1.0148 H   0  0  0  0  0  0  0  0  0 39
   -0.1464   -1.6827   -0.5824 H   0  0  0  0  0  0  0  0  0 40
  1 11  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 12  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 15  1  0  0  0
 12 15  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12480741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,5S)-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-en-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,5S)-1,8-dimethyl-4-propan-2-yl-9-spiro[4.5]dec-7-enone

> <PUBCHEM_IUPAC_NAME>
(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,5S)-1,8-dimethyl-4-propan-2-yl-spiro[4.5]dec-7-en-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,5S)-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-en-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBTHUBMUAHAWBC-YDHLFZDLSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C12CC=C(C(=O)C2)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H]([C@]12CC=C(C(=O)C2)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  7  6
3  9  6
4  10  6

$$$$
