404472
  -OEChem-05122403122D

 53 56  0     1  0  0  0  0  0999 V2000
    5.5878    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    5.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -5.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5388   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433    2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2433   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    4.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -4.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388    5.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -5.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    0.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9438    1.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9438   -1.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196   -0.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188    2.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    2.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188   -2.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -2.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494    4.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589    3.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -4.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -3.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    5.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404    6.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743   -6.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -6.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -5.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 30  1  0  0  0  0
  7 10  1  6  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
404472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAAABQAAAGgAAAAAADBSgmAIyDoAABACIAqBSAAACCAAgIAAIiAAGCMgdJiKEMRqiMCAkwBEOqYeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2,3-bis[(4-methoxyphenyl)methyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2,3-bis(p-anisyl)-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24O5/c1-26-20-7-3-17(4-8-20)15-22-23(16-18-5-9-21(27-2)10-6-18)29-24(28-22)13-11-19(25)12-14-24/h3-14,22-23H,15-16H2,1-2H3/t22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MMDQHHLSZSNONR-GOTSBHOMSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
392.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC2C(OC3(O2)C=CC(=O)C=C3)CC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C[C@H]2[C@@H](OC3(O2)C=CC(=O)C=C3)CC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  17  8
13  18  8
14  19  8
14  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  26  8
23  26  8
24  27  8
25  27  8
6  9  5
7  10  6

$$$$