668081
  -OEChem-05092400572D

 44 46  0     1  0  0  0  0  0999 V2000
    5.4983   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    2.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4983   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -1.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -2.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -2.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -2.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    1.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    2.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    3.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  6  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
668081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAAAAAADFSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgNJyKEMRqCOiClwBUKqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-2-butenoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(9<I>R</I>)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (<I>Z</I>)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9R)-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enoic acid [(9R)-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRHCDWLSHIIIIT-NVWZYQMFSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
328.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
13  15  8
14  16  8
15  16  8
15  18  8
18  20  8
19  20  8
7  2  6
3  13  8
3  19  8
9  10  8
9  13  8

$$$$