6857383
  DSViewer          3D                             0

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.5199    0.9147    0.7991 O   0  0  0  0  0  0  0  0  0  1
    6.9239    0.4231   -1.7040 O   0  0  0  0  0  0  0  0  0  2
    5.3234   -1.5570    0.7606 C   0  0  2  0  0  0  0  0  0  3
    4.8209    0.6415   -0.4704 C   0  0  1  0  0  0  0  0  0  4
    5.8206   -0.3161    1.5648 C   0  0  0  0  0  0  0  0  0  5
    5.7049   -0.2534   -1.3775 C   0  0  2  0  0  0  0  0  0  6
    6.0349   -1.5698   -0.6183 C   0  0  0  0  0  0  0  0  0  7
    3.7969   -1.4316    0.5482 C   0  0  0  0  0  0  0  0  0  8
    3.4912   -0.1063   -0.1918 C   0  0  0  0  0  0  0  0  0  9
    4.5140    1.9620   -1.1999 C   0  0  0  0  0  0  0  0  0 10
    7.3478   -0.4162    1.8147 C   0  0  0  0  0  0  0  0  0 11
    5.1222   -0.2617    2.9492 C   0  0  0  0  0  0  0  0  0 12
    5.5487   -2.4813    1.3100 H   0  0  0  0  0  0  0  0  0 13
    5.1577   -0.4769   -2.3037 H   0  0  0  0  0  0  0  0  0 14
    7.1123   -1.6452   -0.4715 H   0  0  0  0  0  0  0  0  0 15
    5.6863   -2.4230   -1.2002 H   0  0  0  0  0  0  0  0  0 16
    3.4420   -2.2719   -0.0484 H   0  0  0  0  0  0  0  0  0 17
    3.2934   -1.4333    1.5149 H   0  0  0  0  0  0  0  0  0 18
    2.8460    0.5164    0.4278 H   0  0  0  0  0  0  0  0  0 19
    2.9906   -0.3231   -1.1354 H   0  0  0  0  0  0  0  0  0 20
    3.9979    1.7491   -2.1360 H   0  0  0  0  0  0  0  0  0 21
    5.4460    2.4865   -1.4106 H   0  0  0  0  0  0  0  0  0 22
    3.8804    2.5868   -0.5702 H   0  0  0  0  0  0  0  0  0 23
    5.3481   -1.1706    3.5067 H   0  0  0  0  0  0  0  0  0 24
    4.0442   -0.1800    2.8099 H   0  0  0  0  0  0  0  0  0 25
    5.4829    0.6039    3.5049 H   0  0  0  0  0  0  0  0  0 26
    7.5656   -1.3233    2.3786 H   0  0  0  0  0  0  0  0  0 27
    7.6814    0.4526    2.3823 H   0  0  0  0  0  0  0  0  0 28
    7.8715   -0.4485    0.8593 H   0  0  0  0  0  0  0  0  0 29
    7.4206    0.6358   -0.8803 H   0  0  0  0  0  0  0  0  0 30
  1  4  1  0  0  0
  1  5  1  0  0  0
  6  2  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAGgAACAAADVSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAEAAADAAHAwPAOgAAAAAAAAADAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol

> <PUBCHEM_IUPAC_NAME>
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YVCUGZBVCHODNB-OYNCUSHFSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(O1)(C(C2)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@@H](C[C@@H]1O)C(O2)(C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  2  5
3  13  5
4  10  6

$$$$
