Mrv0541 05061306212D          

 26 26  0  0  0  0            999 V2000
   -2.5084    5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144    4.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    5.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    5.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442    5.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    4.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237    3.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026875

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=O)OC1(O)C(=O)CCCCCCC\C=C\C\C=C\CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+

> <INCHI_KEY>
HSXROUAAHWNUBX-HHWLVVFRSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.745160367058986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(9E,12E)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.412763566000001

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.05736085540478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.974656115439299

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91035983503247

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
105.53149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(9E,12E)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxyfuran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone

$$$$