Mrv0541 05061310142D          

 17 18  0  0  0  0            999 V2000
    4.8650    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031518

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(C1CCC2=C1C(O)OC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13)

> <INCHI_KEY>
XNIJPPBKASPAIZ-UHFFFAOYSA-N

> <FORMULA>
C11H14O6

> <MOLECULAR_WEIGHT>
242.2253

> <EXACT_MASS>
242.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.07148782897736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-hydroxy-1H,3H,4H,5H,6H-cyclopenta[c]furan-4-yl}-3-methoxy-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.12449954133333309

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.815229111590622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8417406538750414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192354363172989

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
55.63060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-1H,3H,4H,5H,6H-cyclopenta[c]furan-4-yl}-3-methoxy-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Genipinic acid

$$$$