12788252
  -OEChem-05102421242D

 54 55  0     1  0  0  0  0  0999 V2000
    6.0010    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    4.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 13  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  1  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12788252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgINiKCERKAcAAkwBEImAeA4PQPwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,1-dimethylhexyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,3<I>S</I>)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME>
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-methylheptan-2-yl)-2-[(1R,3S)-3-oxidanylcyclohexyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,1-dimethylhexyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQUGQXNYBWYGAI-WBVHZDCISA-N

> <PUBCHEM_XLOGP3>
6

> <PUBCHEM_EXACT_MASS>
304.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  1  6
10  13  8
10  14  8
11  16  8
11  17  8
13  16  8
14  17  8
3  23  5

$$$$