103654
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    3.8660   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  3  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
    2.5000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5000    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
    1.9631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADFSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqicCMlwBEPuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O4/c1-9-8-14(2,3)18-13(17-9)10-5-6-11(15)12(7-10)16-4/h5-7,9,13,15H,8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CIOMDFVGRMKKNB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
252.136159

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(OC(O1)C2=CC(=C(C=C2)O)OC)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(OC(O1)C2=CC(=C(C=C2)O)OC)(C)C

>  <PUBCHEM_CACTVS_TPSA>
47.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.136159

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
7  11  3
8  12  3

$$$$
