3483302
  -OEChem-04272400032D

 47 48  0     1  0  0  0  0  0999 V2000
    7.2764   -1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.6440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.1440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2764   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -0.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    0.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    3.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    2.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  3  0  0  0
 14 18  1  0  0  0  0
 15 19  2  3  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3483302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAFwAALMYPK7KTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid (11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6,10-dimethyl-3-methylidene-11-oxidanyl-2,8-bis(oxidanylidene)-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid (11-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
LXINRHXYVUTAMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
346.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C=C(C(C2C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O)C

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
14  17  1
15  19  1
9  2  3
10  3  3
7  11  3

$$$$