15945069
  -OEChem-04292400052D

 45 47  0     1  0  0  0  0  0999 V2000
    8.1282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  1  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
    6.7622    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    1.6340    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
    6.3961   -1.0000    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
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  1  0  0  0
  3 35  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 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  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 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15945069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAACAAADFSgmAIyDsAABkCIAqjSiAICCAAkIAAIiAFGiMgNNzaENB6Ce2Kl4BULqYfK7PzOIQADCAAIQABCAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R)-2-hydroxy-3-methoxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxy-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[(2<I>R</I>)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
9-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R)-2-hydroxy-3-methoxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SCGNAXSXMSFZME-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
348.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
348.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC

> <PUBCHEM_CACTVS_TPSA>
87.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  14  8
13  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
9  3  5
4  14  8
4  22  8
5  15  8
5  24  8

$$$$
