51534031
  -OEChem-01022602002D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8660   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51534031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgNNyKEMRqCeiClwBULqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(1<I>R</I>,2<I>S</I>)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-6-[(1R,2S)-1-methoxy-3-methyl-2,3-bis(oxidanyl)butyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methyl-butyl]-7-methoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O6/c1-16(2,19)15(18)14(21-4)10-7-9-5-6-13(17)22-11(9)8-12(10)20-3/h5-8,14-15,18-19H,1-4H3/t14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIRZZQJILPTTEK-CABCVRRESA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
308.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
308.33

> <PUBCHEM_SMILES>
CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
9  1  5
10  13  8
10  14  8
13  16  8
14  15  8
15  17  8
15  19  8
16  17  8
19  20  8
7  2  5
20  21  8
5  17  8
5  21  8

$$$$
