
 I-BOP

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.3605   -0.6834   -0.5112 C   0  0  0  0  0
   -1.1804    0.8298   -0.4251 C   0  0  0  0  0
    0.1428    0.9527    0.3322 C   0  0  0  0  0
    1.3253    0.5368   -0.5735 C   0  0  0  0  0
    1.1430   -1.0121   -0.6278 C   0  0  0  0  0
   -0.1258   -1.1964    0.2299 C   0  0  0  0  0
    0.0438   -0.1721    1.2365 O   0  0  0  0  0
    2.3301   -1.8392   -0.0989 C   0  0  0  0  0
    2.0753   -3.3211   -0.1685 C   0  0  0  0  0
    2.4192   -4.0978   -1.2072 C   0  0  0  0  0
    2.1311   -5.5706   -1.2679 C   0  0  0  0  0
    0.9883   -5.8584   -2.2405 C   0  0  0  0  0
    0.6533   -7.3436   -2.2814 C   0  0  0  0  0
   -0.5167   -7.5855   -3.1890 C   0  0  0  0  0
   -1.6957   -7.5406   -2.8749 O   0  0  0  0  0
   -0.1505   -7.8227   -4.4614 O   0  0  0  0  0
    2.7004    1.0174   -0.1526 C   0  0  0  0  0
    3.0671    1.3783    1.0895 C   0  0  0  0  0
    4.4231    1.8187    1.5745 C   0  0  0  0  0
    5.5470    1.9323    0.5215 C   0  0  0  0  0
    6.8374    2.0600    1.1371 O   0  0  0  0  0
    7.4061    0.9287    1.6545 C   0  0  0  0  0
    8.3146    1.1504    2.6928 C   0  0  0  0  0
    8.9722    0.0809    3.3058 C   0  0  0  0  0
    8.7295   -1.2182    2.8663 C   0  0  0  0  0
    7.8377   -1.4497    1.8203 C   0  0  0  0  0
    7.1774   -0.3754    1.2131 C   0  0  0  0  0
    9.7053   -2.8167    3.7652 I   0  0  0  0  0
    4.2276    3.0857    2.2128 O   0  0  0  0  0
   -1.4278   -1.0525   -1.5388 H   0  0  0  0  0
   -2.2753   -0.9731    0.0180 H   0  0  0  0  0
   -1.9996    1.2614    0.1611 H   0  0  0  0  0
   -1.1648    1.3179   -1.4039 H   0  0  0  0  0
    0.2557    1.9037    0.8585 H   0  0  0  0  0
    1.1601    0.9632   -1.5724 H   0  0  0  0  0
    0.9455   -1.3249   -1.6620 H   0  0  0  0  0
   -0.2679   -2.1832    0.6748 H   0  0  0  0  0
    2.5543   -1.5858    0.9443 H   0  0  0  0  0
    3.2305   -1.6061   -0.6813 H   0  0  0  0  0
    1.5733   -3.7633    0.6909 H   0  0  0  0  0
    2.9177   -3.6609   -2.0700 H   0  0  0  0  0
    1.8767   -5.9544   -0.2722 H   0  0  0  0  0
    3.0401   -6.0953   -1.5849 H   0  0  0  0  0
    1.2549   -5.5118   -3.2475 H   0  0  0  0  0
    0.0957   -5.2905   -1.9456 H   0  0  0  0  0
    0.3899   -7.7192   -1.2860 H   0  0  0  0  0
    1.5079   -7.9367   -2.6254 H   0  0  0  0  0
   -1.0003   -7.9367   -4.9366 H   0  0  0  0  0
    3.4268    1.0381   -0.9618 H   0  0  0  0  0
    2.3315    1.3151    1.8927 H   0  0  0  0  0
    4.7309    1.1272    2.3660 H   0  0  0  0  0
    5.4050    2.8547   -0.0550 H   0  0  0  0  0
    5.5440    1.1172   -0.2067 H   0  0  0  0  0
    8.5014    2.1654    3.0361 H   0  0  0  0  0
    9.6650    0.2797    4.1190 H   0  0  0  0  0
    7.6485   -2.4583    1.4610 H   0  0  0  0  0
    6.5094   -0.5980    0.3891 H   0  0  0  0  0
    3.9155    3.7066    1.5338 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 29  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
I-BOP

>  <PubChem CID>
5311175

>  <Formula>
C23H29IO5

>  <Molecular Weight>
512.384000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-[(E,3R)-3-hydroxy-4-(4-iodophenoxy)but-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC=CCCCC(=O)O)C=CC(COC3=CC=C(C=C3)I)O

>  <Isomeric SMILES>
C1C[C@@H]2[C@@H]([C@H]([C@H]1O2)C/C=C\CCCC(=O)O)/C=C/[C@H](COC3=CC=C(C=C3)I)O

>  <InChI Std. ID>
InChI=1S/C23H29IO5/c24-16-7-10-18(11-8-16)28-15-17(25)9-12-20-19(21-13-14-22(20)29-21)5-3-1-2-4-6-23(26)27/h1,3,7-12,17,19-22,25H,2,4-6,13-15H2,(H,26,27)/b3-1-,12-9+/t17-,19-,20-,21+,22-/m1/s1

>  <InChI Key>
UYFMSCHBODMWON-HBHIRWTLSA-N

