21593552
  -OEChem-04162409062D

 42 44  0     1  0  0  0  0  0999 V2000
    4.5741   -0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.2382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8126    0.7617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9968    0.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8215    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5518   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    1.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    1.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    1.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    1.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -2.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -1.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -2.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.6404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399   -1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -0.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  6  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  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
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21593552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAwYAAABIAAAADAAAAAGgAAAAAAD0SAgAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,6<I>S</I>,9<I>R</I>)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0<SUP>1,6</SUP>]dodecane

> <PUBCHEM_IUPAC_NAME>
(1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVAVUZLEYSAYGE-UXOAXIEHSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC2(C13CC(CC2)C(O3)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2  1  5
3  13  6
4  17  6
6  14  6

$$$$