Mrv0541 02241219472D          

 13 14  0  0  0  0            999 V2000
   -0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021440

> <DATABASE_NAME>
foodb

> <SMILES>
OC1COC(OC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

> <INCHI_KEY>
BWKDAAFSXYPQOS-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.819295134989716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.3260652290000001

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667437124560745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.38166300171713

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
47.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021440

> <GENERIC_NAME>
5-Hydroxy-2-phenyl-1,3-dioxane

$$$$