5317072
  DSViewer          3D                             0

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.9718    1.1794    1.0903 O   0  0  0  0  0  0  0  0  0  1
    6.0775   -1.1705    0.2109 C   0  0  3  0  0  0  0  0  0  2
    3.5559    0.2483   -0.5191 C   0  0  1  0  0  0  0  0  0  3
    6.0457    0.3455    0.0325 C   0  0  0  0  0  0  0  0  0  4
    4.8311   -1.8374   -0.3957 C   0  0  0  0  0  0  0  0  0  5
    4.7135    1.0664    0.1106 C   0  0  0  0  0  0  0  0  0  6
    3.5227   -1.1654    0.0853 C   0  0  0  0  0  0  0  0  0  7
    7.3700   -1.7680   -0.3767 C   0  0  0  0  0  0  0  0  0  8
    2.2275    1.0059   -0.3006 C   0  0  0  0  0  0  0  0  0  9
    7.1629    1.0615   -0.1370 C   0  0  0  0  0  0  0  0  0 10
    8.5408   -1.0424    0.2695 C   0  0  0  0  0  0  0  0  0 11
    6.0459   -1.4535    1.7382 C   0  0  0  0  0  0  0  0  0 12
    8.5465    0.4222   -0.2177 C   0  0  0  0  0  0  0  0  0 13
    1.0711    0.2117   -0.9378 C   0  0  0  0  0  0  0  0  0 14
    2.3216    2.3890   -0.9738 C   0  0  0  0  0  0  0  0  0 15
    7.0642    2.5588   -0.2810 C   0  0  0  0  0  0  0  0  0 16
    3.7222    0.1406   -1.5979 H   0  0  0  0  0  0  0  0  0 17
    4.8859   -1.7636   -1.4818 H   0  0  0  0  0  0  0  0  0 18
    4.8159   -2.8872   -0.1026 H   0  0  0  0  0  0  0  0  0 19
    4.7985    2.0155   -0.4186 H   0  0  0  0  0  0  0  0  0 20
    4.4789    1.2539    1.1584 H   0  0  0  0  0  0  0  0  0 21
    3.4953   -1.1159    1.1738 H   0  0  0  0  0  0  0  0  0 22
    2.6541   -1.7160   -0.2759 H   0  0  0  0  0  0  0  0  0 23
    7.4229   -2.8336   -0.1533 H   0  0  0  0  0  0  0  0  0 24
    7.3909   -1.6212   -1.4566 H   0  0  0  0  0  0  0  0  0 25
    8.4339   -1.0675    1.3539 H   0  0  0  0  0  0  0  0  0 26
    9.4746   -1.5271   -0.0154 H   0  0  0  0  0  0  0  0  0 27
    6.0674   -2.5297    1.9093 H   0  0  0  0  0  0  0  0  0 28
    5.1347   -1.0362    2.1668 H   0  0  0  0  0  0  0  0  0 29
    6.9134   -0.9935    2.2115 H   0  0  0  0  0  0  0  0  0 30
    8.8844    0.4461   -1.2537 H   0  0  0  0  0  0  0  0  0 31
    9.2350    0.9958    0.4029 H   0  0  0  0  0  0  0  0  0 32
    1.2646    0.0778   -2.0020 H   0  0  0  0  0  0  0  0  0 33
    0.1375    0.7585   -0.8048 H   0  0  0  0  0  0  0  0  0 34
    0.9918   -0.7638   -0.4579 H   0  0  0  0  0  0  0  0  0 35
    2.5172    2.2628   -2.0386 H   0  0  0  0  0  0  0  0  0 36
    3.1326    2.9595   -0.5210 H   0  0  0  0  0  0  0  0  0 37
    1.3817    2.9242   -0.8385 H   0  0  0  0  0  0  0  0  0 38
    8.0618    2.9785   -0.4100 H   0  0  0  0  0  0  0  0  0 39
    6.6058    2.9809    0.6133 H   0  0  0  0  0  0  0  0  0 40
    6.4534    2.8012   -1.1508 H   0  0  0  0  0  0  0  0  0 41
    1.1215    1.6790    1.2027 H   0  0  0  0  0  0  0  0  0 42
  1  9  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  9  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4 10  2  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 11  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
 10 13  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2R)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2R)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-2-propanol

> <PUBCHEM_IUPAC_NAME>
2-[(2R)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2R)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMOPMQRJLLIEJV-KEKZHRQWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2CC(CCC2(CCC1)C)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C[C@@H](CCC2(CCC1)C)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  12  3
3  17  6

$$$$
