10545
  -OEChem-05132406052D

 28 29  0     1  0  0  0  0  0999 V2000
    2.3420   -0.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.3208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1137   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.6452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3725    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -1.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    2.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -1.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkQIAAAAAAAAAAAAAAGgAABAAADUSAgAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgABAIAAAAAEAAEgAAIAAPAwFAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGYMHQJELJYRQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
168.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C12CCC(C=C1)(OO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C12CCC(C=C1)(OO2)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  7  3
5  10  3

$$$$