CDK     1030232202

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  6  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
  9 11  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:216913

> <NAME>
(+)-methyl sydowate

> <STAR>
2

> <IUPAC_NAME>
methyl 3-hydroxy-4-[(2R)-2,6,6-trimethyloxan-2-yl]benzoate

> <FORMULA>
C16H22O4

> <MASS>
278.348

> <MONOISOTOPIC_MASS>
278.15181

> <CHARGE>
0

> <SMILES>
O=C(OC)C1=CC(O)=C([C@@]2(OC(CCC2)(C)C)C)C=C1

> <INCHI>
InChI=1S/C16H22O4/c1-15(2)8-5-9-16(3,20-15)12-7-6-11(10-13(12)17)14(18)19-4/h6-7,10,17H,5,8-9H2,1-4H3/t16-/m1/s1

> <INCHIKEY>
HATUFMMWPRCINF-MRXNPFEDSA-N

$$$$