Structure #1
  Mrv0541 02241212092D          

 25 27  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470  -10.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  6  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022989

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-23-11-6-9(2-4-10(11)18)3-5-14(19)24-12-7-17(22)8-13(15(12)20)25-16(17)21/h2-6,12-13,15,18,20,22H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

> <INCHI_KEY>
KFVJGWDDYWUTHM-AWOKGZDASA-N

> <FORMULA>
C17H18O8

> <MOLECULAR_WEIGHT>
350.32

> <EXACT_MASS>
350.100167552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81127680533719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.5418354226666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142927986050188

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865437461726062

> <JCHEM_PKA_STRONGEST_BASIC>
-3.603873057091759

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
84.22480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Feruloyl-1,5-quinolactone

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