10231
  DSViewer          3D                             0

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.5014    1.1000   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    7.4429   -1.1224    0.0002 O   0  0  0  0  0  0  0  0  0  2
    2.6218    1.7706    0.0000 O   0  0  0  0  0  0  0  0  0  3
    5.3470    2.9436   -0.0003 O   0  0  0  0  0  0  0  0  0  4
    3.8206   -0.7053    0.0003 C   0  0  0  0  0  0  0  0  0  5
    6.2317    0.6724   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    6.2004   -0.6246    0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.8230    0.9021    0.0001 C   0  0  0  0  0  0  0  0  0  8
    5.0507    1.5097   -0.0001 C   0  0  0  0  0  0  0  0  0  9
    4.9845   -1.3601    0.0003 C   0  0  0  0  0  0  0  0  0 10
    2.5785   -1.5983    0.0004 C   0  0  0  0  0  0  0  0  0 11
    8.3824   -0.0350   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    2.9522   -3.0529    0.0001 C   0  0  0  0  0  0  0  0  0 13
    1.2760    1.2639    0.0002 C   0  0  0  0  0  0  0  0  0 14
    4.2895    3.9144   -0.0005 C   0  0  0  0  0  0  0  0  0 15
    1.9959   -3.9795   -0.0001 C   0  0  0  0  0  0  0  0  0 16
    5.0017   -2.4500    0.0004 H   0  0  0  0  0  0  0  0  0 17
    1.9873   -1.3839    0.8907 H   0  0  0  0  0  0  0  0  0 18
    1.9870   -1.3837   -0.8896 H   0  0  0  0  0  0  0  0  0 19
    9.0112   -0.0516   -0.8902 H   0  0  0  0  0  0  0  0  0 20
    9.0113   -0.0514    0.8901 H   0  0  0  0  0  0  0  0  0 21
    4.0013   -3.3488    0.0002 H   0  0  0  0  0  0  0  0  0 22
    0.5735    2.0973    0.0001 H   0  0  0  0  0  0  0  0  0 23
    1.1166    0.6551    0.8902 H   0  0  0  0  0  0  0  0  0 24
    1.1165    0.6548   -0.8896 H   0  0  0  0  0  0  0  0  0 25
    4.7163    4.9173   -0.0006 H   0  0  0  0  0  0  0  0  0 26
    3.6741    3.7822    0.8895 H   0  0  0  0  0  0  0  0  0 27
    3.6741    3.7819   -0.8903 H   0  0  0  0  0  0  0  0  0 28
    0.9476   -3.6808   -0.0001 H   0  0  0  0  0  0  0  0  0 29
    2.2613   -5.0367   -0.0003 H   0  0  0  0  0  0  0  0  0 30
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  7  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3 14  1  0  0  0
  4  9  1  0  0  0
  4 15  1  0  0  0
  5  8  1  0  0  0
  5 10  2  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 17  1  0  0  0
 11 13  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 13 16  2  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAMyDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJyKEMRqgMCIlwBUOqAfA4LwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-allyl-4,5-dimethoxy-1,3-benzodioxole

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-allyl-4,5-dimethoxy-1,3-benzodioxole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LIKYNOPXHGPMIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
222.089

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
222.237

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1CC=C)OCO2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1CC=C)OCO2)OC

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5  10  8
5  8  8
6  7  8
6  9  8
7  10  8
8  9  8

$$$$
