Mrv0541 05061307212D          

 21 24  0  0  0  0            999 V2000
    2.5382    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    3.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    4.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2723    3.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    4.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011941

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(C2OC(O)C3(C)OC23)C2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)10-8(18-2)5-3-7-4-6-9(16)19-11(7)10/h3-6,12-14,17H,1-2H3

> <INCHI_KEY>
VUIRVFUCVWAGFV-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.88626989245251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.2070936276666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.161791599547911

> <JCHEM_PKA_STRONGEST_BASIC>
-3.978864589409231

> <JCHEM_POLAR_SURFACE_AREA>
77.52000000000001

> <JCHEM_REFRACTIVITY>
71.36310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}-7-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011941

> <GENERIC_NAME>
Marshrin

$$$$