6441006
  -OEChem-05062422402D

 47 48  0     1  0  0  0  0  0999 V2000
    3.5836   -1.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -0.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -1.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5298   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3958    0.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3958   -1.7945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5836    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153   -1.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264   -0.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -2.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -4.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    4.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    3.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    2.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    3.5863    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
  9  2  1  1  0  0  0
  2 22  1  0  0  0  0
 10  3  1  1  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  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  6  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  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  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>
6441006

> <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>
[(3aR,4S,6Z,9Z,11S,11aS)-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 [(3aR,4S,6Z,9Z,11S,11aS)-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>
[(3<I>a</I><I>R</I>,4<I>S</I>,6<I>Z</I>,9<I>Z</I>,11<I>S</I>,11<I>a</I><I>S</I>)-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>
[(3aR,4S,6Z,9Z,11S,11aS)-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>
[(3aR,4S,6Z,9Z,11S,11aS)-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 [(3aR,4S,6Z,9Z,11S,11aS)-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/b10-6-,11-8-/t14-,15+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LXINRHXYVUTAMQ-UESFRTJTSA-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>
C/C/1=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]([C@H](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>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  2  5
10  3  5
7  26  5
8  27  6

$$$$