91747487
  DSViewer          3D                             0

 40 41  0  0  0  0  0  0  0  0999 V2000
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    4.7460    0.6458   -0.7366 C   0  0  2  0  0  0  0  0  0  2
    4.2288    1.7166    0.2337 C   0  0  3  0  0  0  0  0  0  3
    3.2564    0.3932   -1.0715 C   0  0  3  0  0  0  0  0  0  4
    3.0199    1.8938   -0.6998 C   0  0  0  0  0  0  0  0  0  5
    3.6988    1.1377    1.5918 C   0  0  0  0  0  0  0  0  0  6
    5.5641   -0.5732   -0.1872 C   0  0  0  0  0  0  0  0  0  7
    2.5583   -0.4085    0.0038 C   0  0  0  0  0  0  0  0  0  8
    5.4721    1.2832   -1.9416 C   0  0  0  0  0  0  0  0  0  9
    2.7472   -0.0421    1.2914 C   0  0  0  0  0  0  0  0  0 10
    6.9992   -0.1643    0.2181 C   0  0  0  0  0  0  0  0  0 11
    1.6480   -1.5480   -0.3429 C   0  0  0  0  0  0  0  0  0 12
    7.7509   -1.4228    0.5625 C   0  0  0  0  0  0  0  0  0 13
    9.0834   -1.4810    0.5147 C   0  0  0  0  0  0  0  0  0 14
    9.8996   -0.2850    0.1066 C   0  0  0  0  0  0  0  0  0 15
    9.7778   -2.7705    0.8435 C   0  0  0  0  0  0  0  0  0 16
    4.8739    2.6018    0.3115 H   0  0  0  0  0  0  0  0  0 17
    3.0460    0.1213   -2.1179 H   0  0  0  0  0  0  0  0  0 18
    2.0747    2.1038   -0.1992 H   0  0  0  0  0  0  0  0  0 19
    3.1644    2.6017   -1.5159 H   0  0  0  0  0  0  0  0  0 20
    4.5378    0.7878    2.1932 H   0  0  0  0  0  0  0  0  0 21
    3.1600    1.9138    2.1355 H   0  0  0  0  0  0  0  0  0 22
    5.0522   -0.9768    0.6864 H   0  0  0  0  0  0  0  0  0 23
    5.6206   -1.3381   -0.9616 H   0  0  0  0  0  0  0  0  0 24
    5.8263    0.4982   -2.6098 H   0  0  0  0  0  0  0  0  0 25
    6.3208    1.8681   -1.5871 H   0  0  0  0  0  0  0  0  0 26
    4.7824    1.9336   -2.4795 H   0  0  0  0  0  0  0  0  0 27
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    1.2509   -1.9878    0.5720 H   0  0  0  0  0  0  0  0  0 31
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    9.5938    0.0447   -0.8863 H   0  0  0  0  0  0  0  0  0 36
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    9.4501   -3.5468    0.1520 H   0  0  0  0  0  0  0  0  0 38
    9.5324   -3.0660    1.8636 H   0  0  0  0  0  0  0  0  0 39
   11.8328    0.1259   -0.1839 H   0  0  0  0  0  0  0  0  0 40
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  1 40  1  0  0  0
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  2  7  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
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  4  8  1  0  0  0
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 16 38  1  0  0  0
 16 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91747487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAAgAAIEAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-2-penten-1-ol

> <PUBCHEM_IUPAC_NAME>
(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13?,14?,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGINTSAQGRHGMG-MNWSMPJUSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)CCC=C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2CC1[C@]2(C)CC/C=C(/C)\CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  9  6
3  5  3
4  5  3

$$$$
