Mrv0541 05061305162D          

 28 30  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20  9  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024504

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3

> <INCHI_KEY>
YYPVGAJJYQQFMX-UHFFFAOYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.4269

> <EXACT_MASS>
390.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66786927837813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.5182807759999997

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.331073193459806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351141795367523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7633460833809647

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
103.52749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol

> <CAS>
182227-93-6

> <SYNONYMS>
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol; 1,5-Epoxy-3-hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-heptane

$$$$