75699
  DSViewer          3D                             0

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.7953    1.2676   -0.1263 O   0  0  0  0  0  0  0  0  0  1
    7.0983    1.3251    0.0536 O   0  0  0  0  0  0  0  0  0  2
    3.4376   -0.8326   -0.5218 C   0  0  1  0  0  0  0  0  0  3
    4.9206   -0.1655   -0.2332 C   0  0  2  0  0  0  0  0  0  4
    3.5302   -2.4072   -0.3637 C   0  0  0  0  0  0  0  0  0  5
    5.8365   -2.3635    0.4543 C   0  0  1  0  0  0  0  0  0  6
    5.4793   -0.8802    0.9775 C   0  0  0  0  0  0  0  0  0  7
    4.8900   -2.8217   -0.7560 C   0  0  0  0  0  0  0  0  0  8
    2.1855   -0.4285    0.4094 C   0  0  0  0  0  0  0  0  0  9
    7.2817   -2.4270   -0.0881 C   0  0  0  0  0  0  0  0  0 10
    2.3204   -0.8055    1.9081 C   0  0  0  0  0  0  0  0  0 11
    1.8966    1.0844    0.3182 C   0  0  0  0  0  0  0  0  0 12
    6.0214    1.9373    0.0429 C   0  0  0  0  0  0  0  0  0 13
    6.0247    3.4300    0.1848 C   0  0  0  0  0  0  0  0  0 14
    3.1766   -0.5190   -1.5419 H   0  0  0  0  0  0  0  0  0 15
    5.6227   -0.3806   -1.0522 H   0  0  0  0  0  0  0  0  0 16
    3.3422   -2.6871    0.6728 H   0  0  0  0  0  0  0  0  0 17
    2.7956   -2.8882   -1.0095 H   0  0  0  0  0  0  0  0  0 18
    5.7538   -3.0400    1.3161 H   0  0  0  0  0  0  0  0  0 19
    6.3745   -0.3759    1.3413 H   0  0  0  0  0  0  0  0  0 20
    4.7366   -0.9230    1.7742 H   0  0  0  0  0  0  0  0  0 21
    4.9363   -3.9026   -0.8888 H   0  0  0  0  0  0  0  0  0 22
    5.1875   -2.3284   -1.6813 H   0  0  0  0  0  0  0  0  0 23
    1.3067   -0.9612    0.0210 H   0  0  0  0  0  0  0  0  0 24
    7.4963   -3.4379   -0.4342 H   0  0  0  0  0  0  0  0  0 25
    7.9800   -2.1591    0.7049 H   0  0  0  0  0  0  0  0  0 26
    7.3898   -1.7287   -0.9181 H   0  0  0  0  0  0  0  0  0 27
    1.0476    1.3318    0.9554 H   0  0  0  0  0  0  0  0  0 28
    1.6650    1.3490   -0.7136 H   0  0  0  0  0  0  0  0  0 29
    2.7727    1.6427    0.6482 H   0  0  0  0  0  0  0  0  0 30
    1.4257   -0.4899    2.4447 H   0  0  0  0  0  0  0  0  0 31
    3.1923   -0.3069    2.3317 H   0  0  0  0  0  0  0  0  0 32
    2.4382   -1.8850    2.0026 H   0  0  0  0  0  0  0  0  0 33
    7.0492    3.7817    0.3065 H   0  0  0  0  0  0  0  0  0 34
    5.4376    3.7137    1.0583 H   0  0  0  0  0  0  0  0  0 35
    5.5898    3.8812   -0.7070 H   0  0  0  0  0  0  0  0  0 36
  4  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 15  1  0  0  0
  4  7  1  0  0  0
  4 16  1  0  0  0
  5  8  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 10  1  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHXUANMFYXWVNG-USWWRNFRSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
198.162

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.302

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OC(=O)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  5
3  9  5
6  10  6

$$$$