193527
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    4.3062   -0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    0.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.3862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2524   -0.6138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3062    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.1138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7912   -0.1138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2524   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    1.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    1.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -1.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -0.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660   -0.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616    0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
193527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
434

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAACAAADESAgAACCAAABgAIAIAQAAIAAAAAAAAAAAFAAAARABIAAAQiQAAFAAAHAAHKzABOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-acetyl-6<I>a</I>-hydroxy-2,3<I>a</I>,5-trimethyl-6<I>H</I>-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-ethanoyl-2,3a,5-trimethyl-6a-oxidanyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TXTNKDRGVWKECN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
258.110338

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C

>  <PUBCHEM_CACTVS_TPSA>
82.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.110338

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
10  13  3
11  15  3
7  4  3
8  12  3

$$$$
