Chem Dibenzo 18 Crown 6 Ether Dsrpl

Compound 397
  CheckMol                        TMF02:r0:m0
MF=C20H24O6 MW=360.41
 26 28  0  6  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    1.4674   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9382   -0.7698   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.2252   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.5292   -0.0481   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.0120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    3.7288   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    1.4915   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.6238   -0.7458   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.7458   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    4.4865   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.0120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.0120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    5.9901   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    1.5156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    6.7478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    2.2733   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    6.0141   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    3.7769   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6205    6.7719   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195    4.5346   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.5176    4.5346   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1481    6.0743   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    5.9179   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.5297    6.0382   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.2306    6.7959   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  1  0  0
  1  3  1  0  1  0  0
  2  4 02  0  2  0  0
  2  5 01  0  1  0  0
  3  6  1  0  1  0  0
  4  7  1  0  1  0  0
  4  8 01  0  1  0  0
  5  9 02  0  1  0  0
  6 10  1  0  1  0  0
  7 11  1  0  1  0  0
  8 12 02  0  1  0  0
 10 13  1  0  1  0  0
 11 14  1  0  1  0  0
 13 15  1  0  1  0  0
 14 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18  1  0  1  0  0
 17 19  1  0  1  0  0
 18 20  1  0  1  0  0
 19 21 02  0  2  0  0
 19 22 01  0  1  0  0
 20 23  1  0  1  0  0
 21 24 01  0  1  0  0
 22 25 02  0  1  0  0
 24 26 02  0  1  0  0
  9 12 01  0  1  0  0
 21 23  1  0  1  0  0
 25 26 01  0  1  0  0
M  END

Dibenzo-18-crown-6-ether

₹ 0.00 0.00

Chemical Name - Dibenzo-18-crown-6-ether
Mol Weight - 360.405
Smiles - C1OCCOc(cccc2)c2OCCOCCOc(cccc2)c2OC1

Property Name	Property Value
Mol Name	Dibenzo-18-crown-6-ether
Molweight	360.405
Monoisotopic Mass	360.15729
Clogp	2.525
Clogs	-2.908
H Acceptors	6
Total Surface Area	289.6
Relative Psa	0.20718
Polar Surface Area	55.38
Druglikeness	-13.655
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.53846
Molecular Flexibility	0.30601
Molecular Complexity	0.67785
Fragments	1
Non H Atoms	26
Non Ch Atoms	6
Electronegative Atoms	6
Rings Closures	3
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	14
Symmetric Atoms	19
Smiles	C1OCCOc(cccc2)c2OCCOCCOc(cccc2)c2OC1
InChIKey	InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2
InChI	YSSSPARMOAYJTE-UHFFFAOYSA-N

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Dibenzo-18-crown-6-ether