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Compound 9
  CheckMol                        TMF02:r0:m0
MF=C15H20O6 MW=296.32
 21 22  0  2  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.7568   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.2232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -2.2350   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    2.2705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.4664   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -3.7251   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.4782   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.7687   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.0274   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -2.1996   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.2232   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -1.4427   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751   -2.1759   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8877   -1.4073   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5869   -3.6660   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2004   -2.1404   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8995   -4.3991   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2122   -3.6305   -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  1  6  0  0  0
  2  5  1  0  1  0  0
  3  6  1  0  1  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  1  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17 02  0  1  0  0
 16 18 01  0  1  0  0
 17 19 01  0  1  0  0
 18 20 02  0  1  0  0
 19 21 02  0  1  0  0
  6 10  1  0  1  0  0
 20 21 01  0  1  0  0
M  END

Rosin

₹ 0.00 0.00

Chemical Name - Rosin
Mol Weight - 296.318
Smiles - OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC/C=C/c1ccccc1

Property Name	Property Value
Mol Name	Rosin
Molweight	296.318
Monoisotopic Mass	296.12599
Clogp	-0.0136
Clogs	-1.717
H Acceptors	6
H Donors	4
Total Surface Area	221.68
Relative Psa	0.3266
Polar Surface Area	99.38
Druglikeness	-4.3472
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.61905
Molecular Flexibility	0.46168
Molecular Complexity	0.74343
Fragments	1
Non H Atoms	21
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	5
Rotatable Bonds	5
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	13
Symmetric Atoms	2
Smiles	OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC/C=C/c1ccccc1
InChIKey
InChI	C15H20O6

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Rosin