56643444
  -OEChem-04292400122D

 48 50  0     1  0  0  0  0  0999 V2000
    7.2901   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7884    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926   -0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    0.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   -2.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162   -1.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -2.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0964    1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4524    2.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106    3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAACCAAkIAAAiAEGCMgNJzaGNRqCeWCl4BUKuYfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenoic acid [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (<I>Z</I>)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-2,2,8-trimethyl-5-oxidanyl-6-oxidanylidene-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enoic acid [(3S)-5-hydroxy-6-keto-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6-/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GLVOOJKVWKZSGR-DIEDAUMRSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
358.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1(C)C

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  14  8
11  15  8
14  16  8
15  17  8
16  17  8
16  19  8
19  21  8
8  2  6
20  21  8
3  17  8
3  20  8

$$$$
