21603473
  -OEChem-04292400042D

 37 39  0     1  0  0  0  0  0999 V2000
    7.3424   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9260   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3424    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    0.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5086   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0460   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0599    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
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  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 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21603473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiBAAAAGgAACAAADFSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgNNzaGNRqCeWCl4BULuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,2-dihydroxy-1-methyl-ethyl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g][1]benzopyran-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_NAME>
2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,2-bis(oxidanyl)propan-2-yl]-7-methyl-4-oxidanyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,2-dihydroxy-1-methyl-ethyl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O6/c1-7-3-9(17)13-11(20-7)5-10-8(14(13)18)4-12(21-10)15(2,19)6-16/h3,5,12,16,18-19H,4,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSGAVROSGDHSNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
292.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
292.28

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

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

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  18  8
18  20  8
19  20  8
8  2  3
4  17  8
4  19  8
7  9  3

$$$$
