CDK     1030232202

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2868    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.2375    0.0000 C   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
    7.1447   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.4750    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
    7.8592    3.3000    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 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:219440

> <NAME>
7-butyl-6,8-dihydroxy-3(R)-pentylisochroman-1-one

> <STAR>
2

> <IUPAC_NAME>
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one

> <FORMULA>
C18H26O4

> <MASS>
306.402

> <MONOISOTOPIC_MASS>
306.18311

> <CHARGE>
0

> <SMILES>
O=C1O[C@@H](CC=2C1=C(O)C(=C(O)C2)CCCC)CCCCC

> <INCHI>
InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3/t13-/m1/s1

> <INCHIKEY>
UKZZACSDAMLDLW-CYBMUJFWSA-N

$$$$