3483303
  -OEChem-05102403082D

 50 51  0     1  0  0  0  0  0999 V2000
    7.2764   -2.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.0770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5771    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.5770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2764   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -0.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -2.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -0.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5770    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 35  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 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  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 31  1  0  0  0  0
 12 32  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 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  3  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3483303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <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-methylbut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-butenoic 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-methylbut-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-methylbut-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-methylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbut-2-enoic 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/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUURQISRHJCAJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
360.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=C(C)C(=O)OC1CC(=CC(=O)C=C(C(C2C1C(=C)C(=O)O2)O)C)C

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <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
23  25  1
10  3  3
7  11  3

$$$$