146831
  -OEChem-10112120532D

 21 22  0     1  0  0  0  0  0999 V2000
    5.5443   -1.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    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  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAEAAAAAAGgAACAAADFSggAIAAAAABgCIAKBSAAAAAAAgAAAICAEAAEgBBBYAAAACUAAF4AALEYOKyCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3a-hydroxy-2,3,7,7a-tetrahydrobenzofuran-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3a-hydroxy-2,3,7,7a-tetrahydrobenzofuran-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>a</I>-hydroxy-2,3,7,7<I>a</I>-tetrahydro-1-benzofuran-6-one

> <PUBCHEM_IUPAC_NAME>
3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3a-oxidanyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3a-hydroxy-2,3,7,7a-tetrahydrobenzofuran-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2

> <PUBCHEM_IUPAC_INCHIKEY>
HSGPAWIMHOPPDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
154.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
154.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2C1(C=CC(=O)C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2C1(C=CC(=O)C2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  2  3
5  12  3

$$$$
