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
    0.6853   -6.2588    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
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998  -10.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180  -11.1641    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
  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 11  1  6  0  0  0
  1 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
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022990

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O)C(=O)O3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-23-12-6-9(2-4-10(12)18)3-5-14(20)25-15-11(19)7-17(22)8-13(15)24-16(17)21/h2-6,11,13,15,18-19,22H,7-8H2,1H3/b5-3+/t11-,13-,15-,17+/m1/s1

> <INCHI_KEY>
OIGFDFULTVHQNZ-KJJWLSQTSA-N

> <FORMULA>
C17H18O8

> <MOLECULAR_WEIGHT>
350.32

> <EXACT_MASS>
350.100167552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.996653130415126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-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>
12.181201060349897

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865616329699234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246877410527314

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
84.22480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

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

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