179375
  -OEChem-09062604192D

 46 48  0     1  0  0  0  0  0999 V2000
    3.5836    1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    4.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3959    1.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5298    1.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5298    0.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -0.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1719    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    2.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    0.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -0.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    1.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    3.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -1.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    1.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -2.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -3.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -4.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  6  0  0  0
 10 11  1  0  0  0  0
 10 28  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEiQAAAAGgAACAAADxSggAIACAAABgCIAiDSCAAAAAAgAAAIAAEAAEgAFBYAIQACQAAF4AAAMIHK7PyPgAAAAAAAAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aR,4S,5aR,9aR,9bR)-3,9-dimethylene-2,8-dioxo-5a-vinyl-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-2-propenoic acid [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f][2]benzopyran-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>R</I>,4<I>S</I>,5<I>a</I><I>R</I>,9<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-5<I>a</I>-ethenyl-3,9-dimethylidene-2,8-dioxo-3<I>a</I>,4,5,6,9<I>a</I>,9<I>b</I>-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-bis(oxidanylidene)-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolacrylic acid [(3aR,4S,5aR,9aR,9bR)-2,8-diketo-3,9-dimethylene-5a-vinyl-3a,4,5,6,9a,9b-hexahydrofur[2,3-f]isochromen-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZSXNBLOPYIJLQV-WSVVRNJXSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
360.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_SMILES>
C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

> <PUBCHEM_CONNECTIVITY_SMILES>
C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  28  5
11  29  6
13  2  6
8  17  6
9  27  6

$$$$
