6430689
  DSViewer          3D                             0

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5420   -1.1426    0.8867 O   0  0  0  0  0  0  0  0  0  1
    2.5193   -1.7374   -1.0944 O   0  0  0  0  0  0  0  0  0  2
    5.8807    0.0090    0.7965 C   0  0  3  0  0  0  0  0  0  3
    5.1696    1.8520   -0.2128 C   0  0  3  0  0  0  0  0  0  4
    3.9254    1.0474   -0.2720 C   0  0  0  0  0  0  0  0  0  5
    4.5275   -0.4164    0.0861 C   0  0  2  0  0  0  0  0  0  6
    5.5811    1.3134    1.3432 C   0  0  0  0  0  0  0  0  0  7
    7.0008    0.4939   -0.2571 C   0  0  0  0  0  0  0  0  0  8
    6.5115    1.8504   -0.8249 C   0  0  0  0  0  0  0  0  0  9
    6.4787   -1.1286    1.6404 C   0  0  0  0  0  0  0  0  0 10
    3.1088    1.6606    0.9161 C   0  0  0  0  0  0  0  0  0 11
    3.0414    1.1085   -1.5445 C   0  0  0  0  0  0  0  0  0 12
    2.5141   -1.7652    0.1410 C   0  0  0  0  0  0  0  0  0 13
    1.4364   -2.5244    0.8555 C   0  0  0  0  0  0  0  0  0 14
    5.2262    1.1000   -1.0119 H   0  0  0  0  0  0  0  0  0 15
    4.9245   -1.0464   -0.7206 H   0  0  0  0  0  0  0  0  0 16
    4.7536    1.3216    2.0526 H   0  0  0  0  0  0  0  0  0 17
    6.4399    1.8230    1.7802 H   0  0  0  0  0  0  0  0  0 18
    7.9603    0.6197    0.2446 H   0  0  0  0  0  0  0  0  0 19
    7.1032   -0.2357   -1.0604 H   0  0  0  0  0  0  0  0  0 20
    6.4692    1.8516   -1.9140 H   0  0  0  0  0  0  0  0  0 21
    7.1226    2.6860   -0.4836 H   0  0  0  0  0  0  0  0  0 22
    7.4036   -0.7886    2.1062 H   0  0  0  0  0  0  0  0  0 23
    6.6887   -1.9852    0.9998 H   0  0  0  0  0  0  0  0  0 24
    5.7684   -1.4197    2.4143 H   0  0  0  0  0  0  0  0  0 25
    2.1466    1.1548    0.9956 H   0  0  0  0  0  0  0  0  0 26
    2.9463    2.7232    0.7358 H   0  0  0  0  0  0  0  0  0 27
    3.6646    1.5309    1.8448 H   0  0  0  0  0  0  0  0  0 28
    2.1743    0.4607   -1.4165 H   0  0  0  0  0  0  0  0  0 29
    3.6199    0.7744   -2.4058 H   0  0  0  0  0  0  0  0  0 30
    2.7078    2.1335   -1.7068 H   0  0  0  0  0  0  0  0  0 31
    0.7356   -2.9332    0.1277 H   0  0  0  0  0  0  0  0  0 32
    0.9066   -1.8540    1.5323 H   0  0  0  0  0  0  0  0  0 33
    1.8824   -3.3386    1.4267 H   0  0  0  0  0  0  0  0  0 34
  6  1  1  0  0  0
  1 13  1  0  0  0
  2 13  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-1,3,3-trimethylnorbornan-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] ester

> <PUBCHEM_IUPAC_NAME>
[(3R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R)-1,3,3-trimethylnorbornan-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUWUWIGZUVEFQB-YZRBJQDESA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
196.146

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
196.286

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C2CCC1(C2)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C(C2CCC1(C2)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  5
3  10  3
4  15  3

$$$$
