72414
  -OEChem-03292509172D

 52 54  0     1  0  0  0  0  0999 V2000
    5.5022   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    1.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5022   -0.7982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -3.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -2.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715   -1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    0.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    3.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    3.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    3.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  6  0  0  0
  2 21  1  0  0  0  0
 10  3  1  6  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  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
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAGgAAAAAADVSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgNJzKEMRqCOiClwBUKqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyran-10-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(9<I>R</I>,10<I>R</I>)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid [(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-10-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLUTZDJBVDPOFE-WOJBJXKFSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
388.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_SMILES>
CC(C)CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
17  23  8
9  2  6
23  25  8
24  25  8
10  3  6
4  15  8
4  24  8

$$$$
