5352470
  DSViewer          3D                             0

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.3583   -1.3462    0.8810 O   0  0  0  0  0  0  0  0  0  1
    5.6586   -2.2504   -0.2074 C   0  0  3  0  0  0  0  0  0  2
    6.3939   -0.9124   -0.0162 C   0  0  3  0  0  0  0  0  0  3
    5.9737    0.3619   -0.8722 C   0  0  0  0  0  0  0  0  0  4
    4.4394   -2.3462   -1.1997 C   0  0  0  0  0  0  0  0  0  5
    5.5635    1.6159    0.0099 C   0  0  0  0  0  0  0  0  0  6
    6.2282   -3.5415    0.4058 C   0  0  0  0  0  0  0  0  0  7
    3.0603   -2.7393   -0.4974 C   0  0  0  0  0  0  0  0  0  8
    6.7085    1.9727    0.9755 C   0  0  0  0  0  0  0  0  0  9
    5.2332    2.8033   -0.9175 C   0  0  0  0  0  0  0  0  0 10
    4.3415    1.1797    0.7485 C   0  0  0  0  0  0  0  0  0 11
    2.6539   -1.6036    0.4304 C   0  0  0  0  0  0  0  0  0 12
    3.1143    1.5430    0.3788 C   0  0  0  0  0  0  0  0  0 13
    2.0780   -0.4804   -0.0143 C   0  0  0  0  0  0  0  0  0 14
    1.9770    0.7146    0.9061 C   0  0  0  0  0  0  0  0  0 15
    1.7344   -0.2852   -1.4808 C   0  0  0  0  0  0  0  0  0 16
    7.3499   -0.8972    0.5233 H   0  0  0  0  0  0  0  0  0 17
    6.8162    0.6458   -1.5028 H   0  0  0  0  0  0  0  0  0 18
    5.1249    0.0902   -1.4996 H   0  0  0  0  0  0  0  0  0 19
    4.3139   -1.3773   -1.6830 H   0  0  0  0  0  0  0  0  0 20
    4.6682   -3.1011   -1.9519 H   0  0  0  0  0  0  0  0  0 21
    6.4664   -4.2478   -0.3895 H   0  0  0  0  0  0  0  0  0 22
    5.4894   -3.9836    1.0744 H   0  0  0  0  0  0  0  0  0 23
    7.1330   -3.3092    0.9676 H   0  0  0  0  0  0  0  0  0 24
    2.2910   -2.8890   -1.2549 H   0  0  0  0  0  0  0  0  0 25
    3.1882   -3.6565    0.0775 H   0  0  0  0  0  0  0  0  0 26
    4.9508    3.6672   -0.3159 H   0  0  0  0  0  0  0  0  0 27
    4.4066    2.5328   -1.5744 H   0  0  0  0  0  0  0  0  0 28
    6.1085    3.0501   -1.5183 H   0  0  0  0  0  0  0  0  0 29
    6.4210    2.8342    1.5782 H   0  0  0  0  0  0  0  0  0 30
    7.6050    2.2128    0.4039 H   0  0  0  0  0  0  0  0  0 31
    6.9111    1.1241    1.6289 H   0  0  0  0  0  0  0  0  0 32
    4.4579    0.5398    1.6232 H   0  0  0  0  0  0  0  0  0 33
    2.8392   -1.7091    1.4994 H   0  0  0  0  0  0  0  0  0 34
    2.9436    2.3990   -0.2740 H   0  0  0  0  0  0  0  0  0 35
    2.1283    0.4363    1.9490 H   0  0  0  0  0  0  0  0  0 36
    1.0205    1.2267    0.8012 H   0  0  0  0  0  0  0  0  0 37
    1.2759    0.6938   -1.6199 H   0  0  0  0  0  0  0  0  0 38
    1.0368   -1.0607   -1.7974 H   0  0  0  0  0  0  0  0  0 39
    2.6434   -0.3485   -2.0791 H   0  0  0  0  0  0  0  0  0 40
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  8  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 12  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 13  2  0  0  0
 11 33  1  0  0  0
 12 14  2  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADlSggAICAAAABACAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAOAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <PUBCHEM_IUPAC_NAME>
(4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
RKQDKXOBRXTSFS-PIHCAMFYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CCC2(C(O2)CC(/C=C/C1)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  7  3
3  17  3

$$$$
