Mrv0541 05061305162D          

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    1.4289   -1.6500    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
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024506

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3

> <INCHI_KEY>
FSJJNEYYEKNFEZ-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73163463991756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.6641748319999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.320862222929724

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.259416664386018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7633460839168977

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
108.00979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
182227-94-7

> <SYNONYMS>
1,5-Epoxy-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-heptane

$$$$