164888
  DSViewer          3D                             0

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.0020   -2.4540   -0.2386 O   0  0  0  0  0  0  0  0  0  1
    5.7463    0.2090   -0.3034 C   0  0  0  0  0  0  0  0  0  2
    4.9458   -0.4239    0.8429 C   0  0  1  0  0  0  0  0  0  3
    4.6524    1.3283   -0.2177 C   0  0  2  0  0  0  0  0  0  4
    4.5088    0.9574    1.3021 C   0  0  0  0  0  0  0  0  0  5
    3.6693   -1.2187    0.4009 C   0  0  1  0  0  0  0  0  0  6
    3.3450    0.8884   -0.8671 C   0  0  0  0  0  0  0  0  0  7
    7.1206    0.7212    0.1768 C   0  0  0  0  0  0  0  0  0  8
    5.8593   -0.5591   -1.6596 C   0  0  0  0  0  0  0  0  0  9
    2.8548   -0.3261   -0.5595 C   0  0  0  0  0  0  0  0  0 10
    2.5987    1.8070   -1.7918 C   0  0  0  0  0  0  0  0  0 11
    5.5820   -0.9529    1.5654 H   0  0  0  0  0  0  0  0  0 12
    5.0000    2.3495   -0.4247 H   0  0  0  0  0  0  0  0  0 13
    3.4976    1.0180    1.7044 H   0  0  0  0  0  0  0  0  0 14
    5.1992    1.4665    1.9746 H   0  0  0  0  0  0  0  0  0 15
    3.0535   -1.4534    1.2796 H   0  0  0  0  0  0  0  0  0 16
    7.6580    1.1625   -0.6626 H   0  0  0  0  0  0  0  0  0 17
    7.6981   -0.1105    0.5804 H   0  0  0  0  0  0  0  0  0 18
    6.9777    1.4740    0.9521 H   0  0  0  0  0  0  0  0  0 19
    6.4567    0.0247   -2.3598 H   0  0  0  0  0  0  0  0  0 20
    4.8632   -0.7142   -2.0741 H   0  0  0  0  0  0  0  0  0 21
    6.3371   -1.5245   -1.4922 H   0  0  0  0  0  0  0  0  0 22
    1.9085   -0.6703   -0.9769 H   0  0  0  0  0  0  0  0  0 23
    1.6965    1.3101   -2.1483 H   0  0  0  0  0  0  0  0  0 24
    3.2325    2.0616   -2.6413 H   0  0  0  0  0  0  0  0  0 25
    2.3248    2.7169   -1.2577 H   0  0  0  0  0  0  0  0  0 26
    3.1718   -2.9194   -0.5045 H   0  0  0  0  0  0  0  0  0 27
  6  1  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 13  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6 16  1  0  0  0
  7 10  2  0  0  0
  7 11  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WONIGEXYPVIKFS-HRDYMLBCSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(C2CC1C2(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]([C@@H]2C[C@H]1C2(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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
3  12  5
4  13  6

$$$$
