87392469
  -OEChem-04292400132D

 44 46  0     1  0  0  0  0  0999 V2000
    8.1282    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    2.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    2.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    2.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    0.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    4.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -3.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -3.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  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  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87392469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAACAAADFSgmAIyDsAABkCIAqjSiAICCAAkIAAIiAFGiMgNNzaENR6Ce2Kl4BULqYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(3-ethoxy-2-hydroxy-3-methyl-butoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-(3-ethoxy-2-hydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(3-ethoxy-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
9-(3-ethoxy-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(3-ethoxy-3-methyl-2-oxidanyl-butoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(3-ethoxy-2-hydroxy-3-methyl-butoxy)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O6/c1-4-23-18(2,3)13(19)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)24-16(11)17/h5-9,13,19H,4,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZQAHVKVXUSYIBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
332.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
332.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C)(C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(C)(C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
16  20  8
17  18  8
17  21  8
20  22  8
21  23  8
23  24  8
8  3  3
4  14  8
4  22  8
5  15  8
5  24  8

$$$$
