22310
  -OEChem-09071709552D

 30 30  0     1  0  0  0  0  0999 V2000
    3.9680   -0.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.0135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1590   -0.0135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4680    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274   -1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.4652    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  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAICAAAABgCAACBCAAAAAAAgAAAIAAAAAAgBBAIAIAACQAAEgAADIAGA4FQMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methyl-5-vinyl-tetrahydrofuran-2-yl)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-ethenyl-5-methyl-2-oxolanyl)-2-propanol

> <PUBCHEM_IUPAC_NAME>
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-ethenyl-5-methyl-oxolan-2-yl)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methyl-5-vinyl-tetrahydrofuran-2-yl)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRHDDEIRQPDPMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
170.131

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.252

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(O1)C(C)(C)O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC(O1)C(C)(C)O)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>
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
4  8  3

$$$$