
 MLS000438302

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.1578   -1.5539    2.7686 C   0  0  0  0  0
    4.6532   -0.8682    1.5091 C   0  0  0  0  0
    5.0419    0.6107    1.4789 C   0  0  0  0  0
    4.5422    1.2850    0.1983 C   0  0  0  0  0
    4.9412    2.7335    0.1201 C   0  0  0  0  0
    4.0551    3.7494    0.1085 C   0  0  0  0  0
    4.5476    5.1174   -0.0147 C   0  0  0  0  0
    3.6889    6.1461   -0.0097 C   0  0  0  0  0
    4.1459    7.5481   -0.1562 C   0  0  0  0  0
    3.3114    8.4447   -0.0158 O   0  0  0  0  0
    5.5968    7.8279   -0.5634 C   0  0  0  0  0
    6.5686    6.6761   -0.2967 C   0  0  0  0  0
    7.7906    6.8409   -0.2852 O   0  0  0  0  0
    5.9808    5.3217   -0.1291 C   0  0  0  0  0
    6.7808    4.2454   -0.0989 C   0  0  0  0  0
    6.3192    2.9466    0.0205 O   0  0  0  0  0
    5.5875    8.0491   -2.0848 C   0  0  0  0  0
    6.0751    9.0588   -0.0009 O   0  0  0  0  0
    6.1668    9.0703    1.3591 C   0  0  0  0  0
    5.8702    8.1247    2.0764 O   0  0  0  0  0
    6.7354   10.3936    1.8277 C   0  0  0  0  0
    6.1855   10.8212    3.1955 C   0  0  0  0  0
    7.4059   11.2374    4.0050 C   0  0  0  0  0
    8.5007   10.3202    3.4917 C   0  0  0  0  0
    8.2568   10.2912    1.9890 C   0  0  0  0  0
    4.8719   -2.6105    2.7650 H   0  0  0  0  0
    4.7338   -1.0900    3.6648 H   0  0  0  0  0
    6.2491   -1.4981    2.8354 H   0  0  0  0  0
    3.5628   -0.9684    1.4568 H   0  0  0  0  0
    5.0683   -1.3795    0.6326 H   0  0  0  0  0
    6.1331    0.6998    1.5495 H   0  0  0  0  0
    4.6211    1.1205    2.3547 H   0  0  0  0  0
    3.4510    1.1865    0.1392 H   0  0  0  0  0
    4.9485    0.7645   -0.6780 H   0  0  0  0  0
    2.9878    3.5644    0.1781 H   0  0  0  0  0
    2.6177    6.0193    0.1061 H   0  0  0  0  0
    7.8607    4.2664   -0.1702 H   0  0  0  0  0
    5.2550    7.1570   -2.6274 H   0  0  0  0  0
    6.5870    8.3152   -2.4491 H   0  0  0  0  0
    4.9240    8.8785   -2.3574 H   0  0  0  0  0
    6.4840   11.1601    1.0838 H   0  0  0  0  0
    5.6612   10.0050    3.7050 H   0  0  0  0  0
    5.4749   11.6493    3.1013 H   0  0  0  0  0
    7.6585   12.2835    3.7947 H   0  0  0  0  0
    7.2447   11.1354    5.0819 H   0  0  0  0  0
    9.5013   10.6838    3.7426 H   0  0  0  0  0
    8.3837    9.3152    3.9141 H   0  0  0  0  0
    8.7310   11.1654    1.5262 H   0  0  0  0  0
    8.6914    9.3974    1.5297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
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 14 15  2  0  0  0
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 25 49  1  0  0  0
M  END

>  <Chemical Name>
MLS000438302

>  <PubChem CID>
16745542

>  <Formula>
C20H24O5

>  <Molecular Weight>
344.407000

>  <IUPAC Name>
(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3

>  <Isomeric SMILES>
CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3

>  <InChI Key>
DFLRUMRQZKFKRX-UHFFFAOYSA-N

