6432225
  DSViewer          3D                             0

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8486    1.1549    0.4627 O   0  0  0  0  0  0  0  0  0  1
    6.8142    1.4288   -0.7251 O   0  0  0  0  0  0  0  0  0  2
    3.4609   -0.9186    0.2962 C   0  0  2  0  0  0  0  0  0  3
    4.8220   -0.1879   -0.0698 C   0  0  2  0  0  0  0  0  0  4
    3.5058   -2.3647   -0.2674 C   0  0  0  0  0  0  0  0  0  5
    6.0259   -2.4674    0.0136 C   0  0  1  0  0  0  0  0  0  6
    5.9989   -1.0139    0.5543 C   0  0  0  0  0  0  0  0  0  7
    4.6862   -3.1435    0.3582 C   0  0  0  0  0  0  0  0  0  8
    2.1761   -0.2199   -0.3000 C   0  0  0  0  0  0  0  0  0  9
    6.2605   -2.4931   -1.5199 C   0  0  0  0  0  0  0  0  0 10
    2.2466   -0.1726   -1.8423 C   0  0  0  0  0  0  0  0  0 11
    1.9740    1.2130    0.2358 C   0  0  0  0  0  0  0  0  0 12
    5.9782    1.8973    0.0582 C   0  0  0  0  0  0  0  0  0 13
    6.1427    3.3047    0.5509 C   0  0  0  0  0  0  0  0  0 14
    3.3631   -0.9609    1.3898 H   0  0  0  0  0  0  0  0  0 15
    4.9319   -0.1407   -1.1580 H   0  0  0  0  0  0  0  0  0 16
    2.5718   -2.8735   -0.0289 H   0  0  0  0  0  0  0  0  0 17
    3.6330   -2.3258   -1.3493 H   0  0  0  0  0  0  0  0  0 18
    6.8439   -3.0184    0.4987 H   0  0  0  0  0  0  0  0  0 19
    6.9424   -0.5271    0.3074 H   0  0  0  0  0  0  0  0  0 20
    5.8762   -1.0416    1.6370 H   0  0  0  0  0  0  0  0  0 21
    4.5655   -3.1673    1.4412 H   0  0  0  0  0  0  0  0  0 22
    4.6890   -4.1620   -0.0301 H   0  0  0  0  0  0  0  0  0 23
    1.2993   -0.8148   -0.0079 H   0  0  0  0  0  0  0  0  0 24
    6.2742   -3.5257   -1.8686 H   0  0  0  0  0  0  0  0  0 25
    7.2151   -2.0198   -1.7500 H   0  0  0  0  0  0  0  0  0 26
    5.4572   -1.9520   -2.0200 H   0  0  0  0  0  0  0  0  0 27
    1.3521    0.3126   -2.2328 H   0  0  0  0  0  0  0  0  0 28
    2.3097   -1.1875   -2.2350 H   0  0  0  0  0  0  0  0  0 29
    3.1280    0.3906   -2.1491 H   0  0  0  0  0  0  0  0  0 30
    1.0765    1.6441   -0.2078 H   0  0  0  0  0  0  0  0  0 31
    2.8376    1.8244   -0.0259 H   0  0  0  0  0  0  0  0  0 32
    1.8648    1.1841    1.3199 H   0  0  0  0  0  0  0  0  0 33
    7.0617    3.7273    0.1449 H   0  0  0  0  0  0  0  0  0 34
    6.1932    3.3054    1.6398 H   0  0  0  0  0  0  0  0  0 35
    5.2929    3.9054    0.2267 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 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  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>
6432225

> <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,2R,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,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-JLLWLGSASA-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  6
6  10  6

$$$$
