15945061
  -OEChem-04292400052D

 41 43  0     1  0  0  0  0  0999 V2000
    8.1282    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    3.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    2.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    0.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    1.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482    3.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    3.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  1  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15945061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAACAAADFSgmAIyDsAABkCIAqjSiAACCAAkIAAIiAEGCMgNNzaENBqCe2Cl4BULqYfK7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2R)-2-hydroxy-3-methoxy-3-methyl-butoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>R</I>)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2R)-3-methoxy-3-methyl-2-oxidanyl-butoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2R)-2-hydroxy-3-methoxy-3-methyl-butoxy]furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHENVVIVPZCJOA-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
318.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
318.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  8
12  14  8
13  15  8
13  19  8
14  16  8
14  20  8
15  18  8
16  18  8
19  21  8
20  22  8
22  23  8
8  3  5
4  15  8
4  21  8
5  16  8
5  23  8

$$$$
