6857487
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    6.3306    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0600    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6857487

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAAAAAADVSggAICAAAABACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwPAOAAAAAAAAAADAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4R,6S)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CCEFMUBVSUDRLG-KXUCPTDWSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC2(C(C1)O2)C

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

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2  8  6
3  12  6
6  9  6

$$$$
