442462
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    6.3306   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442462

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
257

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAAAAAADVSggAICAAAABACIAoBSAAIAAAAgAAAAAAFAAAgAABYAAQQCAAAEoAAAAAGIzPDOAAAAAAAAAADAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4R,6R)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>R</I>,6<I>R</I>)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_NAME>
(1R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YGMNGQDLUQECTO-SFGNSQDASA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
166.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CC2C(O2)(C(=O)C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@@H]1C[C@@H]2[C@@](O2)(C(=O)C1)C

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.09938

>  <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>
3  9  5
4  13  5
6  10  5

$$$$
