
 AC1N0WBK

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9144    2.0912    0.7064 C   0  0  0  0  0
    2.4024    2.1291    0.8845 C   0  0  0  0  0
    3.0408    3.1421    1.1175 O   0  0  0  0  0
    2.9294    0.8868    0.7346 O   0  0  0  0  0
    4.3600    0.7887    0.8103 C   0  0  0  0  0
    4.6999   -0.7005    0.8872 C   0  0  0  0  0
    4.2717   -1.4436   -0.4015 C   0  0  0  0  0
    4.9813   -0.8624   -1.6850 C   0  0  0  0  0
    4.4200   -1.5509   -2.9584 C   0  0  0  0  0
    4.7375   -0.8228   -4.2711 C   0  0  0  0  0
    4.2963    0.6475   -4.2300 C   0  0  0  0  0
    4.4444    1.3392   -5.5700 C   0  0  0  0  0
    4.6223    0.7244   -6.6161 O   0  0  0  0  0
    4.2089    2.6695   -5.5818 O   0  0  0  0  0
    4.3384    3.5454   -4.4334 C   0  0  0  0  0
    4.2869    2.8169   -3.0831 C   0  0  0  0  0
    4.9737    1.4266   -3.0835 C   0  0  0  0  0
    4.6233    0.6672   -1.7556 C   0  0  0  0  0
    5.0377    1.3492   -0.4450 C   0  0  0  0  0
    5.8675    2.2522   -0.3913 O   0  0  0  0  0
    6.4886    1.5889   -3.3290 C   0  0  0  0  0
    5.4949    4.4903   -4.6311 C   0  0  0  0  0
    6.4269    4.9454   -3.7163 C   0  0  0  0  0
    7.3076    5.7996   -4.2962 O   0  0  0  0  0
    6.9446    5.9192   -5.5961 C   0  0  0  0  0
    5.8390    5.1461   -5.8543 C   0  0  0  0  0
    6.5046   -1.1261   -1.5922 C   0  0  0  0  0
    4.4538   -2.9451   -0.2041 C   0  0  0  0  0
    5.3395   -3.4596    0.4611 O   0  0  0  0  0
    3.4793   -3.6221   -0.8735 O   0  0  0  0  0
    3.5693   -5.0437   -0.7659 C   0  0  0  0  0
    0.4236    2.2199    1.6733 H   0  0  0  0  0
    0.6010    1.1379    0.2691 H   0  0  0  0  0
    0.6180    2.8857    0.0161 H   0  0  0  0  0
    4.7313    1.3028    1.7043 H   0  0  0  0  0
    4.1791   -1.1467    1.7443 H   0  0  0  0  0
    5.7742   -0.8316    1.0665 H   0  0  0  0  0
    3.1868   -1.2928   -0.5060 H   0  0  0  0  0
    4.7926   -2.5800   -3.0309 H   0  0  0  0  0
    3.3270   -1.6232   -2.8765 H   0  0  0  0  0
    5.8024   -0.9052   -4.5131 H   0  0  0  0  0
    4.2119   -1.3426   -5.0828 H   0  0  0  0  0
    3.2080    0.6328   -4.0591 H   0  0  0  0  0
    3.4451    4.1846   -4.4698 H   0  0  0  0  0
    4.6589    3.4552   -2.2755 H   0  0  0  0  0
    3.2222    2.6624   -2.8516 H   0  0  0  0  0
    3.5217    0.7080   -1.7189 H   0  0  0  0  0
    6.9683    2.1863   -2.5499 H   0  0  0  0  0
    6.7003    2.0775   -4.2843 H   0  0  0  0  0
    7.0220    0.6447   -3.3868 H   0  0  0  0  0
    6.6027    4.7573   -2.6645 H   0  0  0  0  0
    7.5572    6.5780   -6.1956 H   0  0  0  0  0
    5.3369    5.0546   -6.8082 H   0  0  0  0  0
    6.9840   -1.1659   -2.5720 H   0  0  0  0  0
    6.7267   -2.0984   -1.1440 H   0  0  0  0  0
    7.0210   -0.3716   -0.9912 H   0  0  0  0  0
    3.6465   -5.3580    0.2796 H   0  0  0  0  0
    4.4232   -5.4062   -1.3456 H   0  0  0  0  0
    2.6550   -5.4717   -1.1863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5 19  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 38  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
AC1N0WBK

>  <PubChem CID>
3969708

>  <Formula>
C23H28O8

>  <Molecular Weight>
432.469000

>  <IUPAC Name>
methyl 9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC

>  <Isomeric SMILES>
CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3

>  <InChI Key>
OBSYBRPAKCASQB-UHFFFAOYSA-N

