11068391
  -OEChem-04192416552D

 50 52  0     1  0  0  0  0  0999 V2000
    7.2901   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    0.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2901   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928   -2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7884    0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1926    0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855    0.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162   -1.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008   -2.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310   -2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4562    1.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5366    2.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142    3.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966    2.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805    0.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3266    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0964    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    0.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.6292    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  1  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  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 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 38  1  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 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11068391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAAAAAADVSgmAIyDoAABACIAqDSCAACCAAkIAAAiAEGCMgNJzaENRqCOWCl4BUKqQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>R</I>)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R)-5-methoxy-2,2,8-trimethyl-6-oxidanylidene-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(3R)-6-keto-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLXXSWJDIFLXSG-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
360.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C(C)C)(C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@@H](C3)OC(=O)C(C)C)(C)C)OC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15728848

> <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>
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  11  8
10  14  8
11  15  8
14  16  8
15  17  8
16  17  8
16  20  8
8  2  5
20  22  8
21  22  8
4  17  8
4  21  8

$$$$