52847
  -OEChem-06191320092D

 42 43  0     1  0  0  0  0  0999 V2000
    2.9230    2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    3.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAAAAAADRSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAAAIgZICKAERCiIAAkgAAOiAeAwOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-isopropylphenyl)-1-methyl-ethyl]-4-methyl-1,3-dioxolane

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3-dioxolane

> <PUBCHEM_IUPAC_NAME>
4-methyl-2-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3-dioxolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3-dioxolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-(1-methyl-2-p-cumenyl-ethyl)-1,3-dioxolane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-11(2)15-7-5-14(6-8-15)9-12(3)16-17-10-13(4)18-16/h5-8,11-13,16H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NZDDMOIJDSXEJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
248.17763

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36056

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)C(C)CC2=CC=C(C=C2)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)C(C)CC2=CC=C(C=C2)C(C)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.17763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4  1  3
11  15  8
12  16  8
13  15  8
13  16  8
3  8  3
6  10  3
9  11  8
9  12  8

$$$$