442363
  -OEChem-04162408582D

 43 45  0     1  0  0  0  0  0999 V2000
    3.6951    0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    2.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9010    0.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6659   -1.2435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3019    1.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7029    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    1.9319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3875   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -0.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -2.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    1.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    2.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    3.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    3.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -2.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -3.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -2.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1  6  1  0  0  0  0
 12  2  1  6  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  1  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  1  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAABgAAAEjAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAEAAADAAHA4PQPgAAAAAAAAAAAAAAAAAAAAQAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5R,7S,8S)-2-isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,5<I>R</I>,7<I>S</I>,8<I>S</I>)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.0<SUP>1,5</SUP>]undecan-7-ol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5R,7S,8S)-2-isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLIUMVVQGMLOJG-SEBNEYGDSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
238.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
238.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CC[C@]2([C@]13CC[C@](O3)([C@H](C2)O)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3  1  5
12  2  6
4  14  5
5  13  5
6  15  5

$$$$