Mrv0541 05061305082D          

 20 21  0  0  0  0            999 V2000
    3.2215    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024312

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(=C)C1OC2=C(C=C(C=C2)C(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O5/c1-8(7-19-10(3)17)15-14(18)12-6-11(9(2)16)4-5-13(12)20-15/h4-6,14-15,18H,1,7H2,2-3H3

> <INCHI_KEY>
JWOFLZQIQQWHRY-UHFFFAOYSA-N

> <FORMULA>
C15H16O5

> <MOLECULAR_WEIGHT>
276.2845

> <EXACT_MASS>
276.099773622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.662610556990774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-acetyl-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6888468470000002

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.247450750587273

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.027263022251471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.661550750891684

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
71.4822

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-acetyl-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
10-Acetoxytoxol

> <CAS>
75680-15-8

$$$$