Mrv0541 05061305212D          

 26 29  0  0  0  0            999 V2000
   10.1593    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   -0.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3389    1.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024576

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3

> <INCHI_KEY>
GRYMYKQGSSTJBA-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.907998710217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.3897803700000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.364581612041668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910746652065948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877037495

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
94.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sanshodiol

> <CAS>
54854-91-0

$$$$