135215
  DSViewer          3D                             0

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.7768    2.1986    0.6884 O   0  0  0  0  0  0  0  0  0  1
    3.2152   -3.1392    1.3154 O   0  0  0  0  0  0  0  0  0  2
    4.0045    0.3159    0.0025 C   0  0  3  0  0  0  0  0  0  3
    6.5091    0.1860    0.0265 C   0  0  3  0  0  0  0  0  0  4
    5.2729    0.4934    0.9415 C   0  0  0  0  0  0  0  0  0  5
    4.6385    0.0869   -1.4238 C   0  0  0  0  0  0  0  0  0  6
    3.0608    1.5393   -0.0479 C   0  0  3  0  0  0  0  0  0  7
    5.8825   -0.7355   -1.0812 C   0  0  0  0  0  0  0  0  0  8
    7.2871    1.5415   -0.4800 C   0  0  0  0  0  0  0  0  0  9
    3.2280   -0.9841    0.3853 C   0  0  0  0  0  0  0  0  0 10
    1.9414    1.1950   -1.0423 C   0  0  0  0  0  0  0  0  0 11
    1.0805    0.0233   -0.4918 C   0  0  0  0  0  0  0  0  0 12
    2.4731    1.8955    1.3497 C   0  0  0  0  0  0  0  0  0 13
    1.9089   -1.0989    0.1269 C   0  0  0  0  0  0  0  0  0 14
    8.4878    1.1024   -1.3389 C   0  0  0  0  0  0  0  0  0 15
    6.5188    2.6426   -1.2858 C   0  0  0  0  0  0  0  0  0 16
    3.8736   -2.1302    1.0498 C   0  0  0  0  0  0  0  0  0 17
    7.2794   -0.3630    0.5872 H   0  0  0  0  0  0  0  0  0 18
    5.3252    1.5127    1.3242 H   0  0  0  0  0  0  0  0  0 19
    5.2316   -0.2068    1.7757 H   0  0  0  0  0  0  0  0  0 20
    3.9626   -0.4676   -2.0746 H   0  0  0  0  0  0  0  0  0 21
    4.9050    1.0322   -1.8965 H   0  0  0  0  0  0  0  0  0 22
    3.6354    2.4016   -0.4087 H   0  0  0  0  0  0  0  0  0 23
    6.5451   -0.8464   -1.9397 H   0  0  0  0  0  0  0  0  0 24
    5.6238   -1.7201   -0.6918 H   0  0  0  0  0  0  0  0  0 25
    1.3080    2.0699   -1.1891 H   0  0  0  0  0  0  0  0  0 26
    2.3829    0.9016   -1.9947 H   0  0  0  0  0  0  0  0  0 27
    0.4083    0.4171    0.2705 H   0  0  0  0  0  0  0  0  0 28
    0.4960   -0.3914   -1.3132 H   0  0  0  0  0  0  0  0  0 29
    1.8174    2.7615    1.2587 H   0  0  0  0  0  0  0  0  0 30
    3.2860    2.1268    2.0380 H   0  0  0  0  0  0  0  0  0 31
    1.9040    1.0481    1.7318 H   0  0  0  0  0  0  0  0  0 32
    1.4114   -2.0374    0.3717 H   0  0  0  0  0  0  0  0  0 33
    8.1285    0.5983   -2.2360 H   0  0  0  0  0  0  0  0  0 34
    9.1149    0.4195   -0.7656 H   0  0  0  0  0  0  0  0  0 35
    9.0710    1.9781   -1.6237 H   0  0  0  0  0  0  0  0  0 36
    6.1136    2.2084   -2.1998 H   0  0  0  0  0  0  0  0  0 37
    7.2037    3.4513   -1.5409 H   0  0  0  0  0  0  0  0  0 38
    5.7035    3.0356   -0.6784 H   0  0  0  0  0  0  0  0  0 39
    4.9320   -2.0864    1.3065 H   0  0  0  0  0  0  0  0  0 40
    8.3412    1.5762    1.2046 H   0  0  0  0  0  0  0  0  0 41
  1  9  1  0  0  0
  1 41  1  0  0  0
  2 17  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  4 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 13  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 15  1  0  0  0
  9 16  1  0  0  0
 10 14  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGgAACAAAD0SggAICAAAAAgCIAihSgAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAYOIyPCPgAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-hydroxy-1-methyl-ethyl)-6-methyl-spiro[4.5]dec-9-ene-10-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxypropan-2-yl)-6-methyl-10-spiro[4.5]dec-9-enecarboxaldehyde

> <PUBCHEM_IUPAC_NAME>
3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-3-(2-oxidanylpropan-2-yl)spiro[4.5]dec-9-ene-10-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-hydroxy-1-methyl-ethyl)-6-methyl-spiro[4.5]dec-9-ene-10-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OKBGEROEGQDLFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
236.178

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3  5  3
4  18  3
7  23  3

$$$$
