Mrv0541 05061308512D          

 15 16  0  0  0  0            999 V2000
    0.5303    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    4.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014843

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CC(C)(OC(C)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3

> <INCHI_KEY>
IEZPIUQRQRWIFE-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.748243796267943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.787034428666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.060634754946735

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-4-phenyl-1,3-dioxane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014843

> <GENERIC_NAME>
2,4,6-Trimethyl-4-phenyl-1,3-dioxane

$$$$