Structure #1
  Mrv0541 02241212092D          

 36 39  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
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -6.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -6.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -5.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -7.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -6.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -6.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -9.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790  -10.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982  -11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518  -11.2638    0.0000 O   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
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022991

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(O)C=C(\C=C\C(=O)O[C@@H]2C[C@]3(O)C[C@@H](OC3=O)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,33H,11-12H2/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1

> <INCHI_KEY>
ZLYIWYCHNAZAQI-PSEXTPKNSA-N

> <FORMULA>
C25H22O11

> <MOLECULAR_WEIGHT>
498.4356

> <EXACT_MASS>
498.116211546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10906938959519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.822701441333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508609186495999

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907349366856145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030319513747339

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
123.272

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,4-Dicaffeoyl-1,5-quinolactone

$$$$