Mrv0541 05061306152D          

 27 31  0  0  0  0            999 V2000
    6.9834   -2.0249    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
    7.4683   -2.6924    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
    8.1395   -1.1850    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
    5.6331    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -2.7457    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
    7.3190   -1.2712    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
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888   -2.6061    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
    8.6244   -1.8524    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
    6.8341   -0.6038    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
    5.0200    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -3.1582    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
    9.4449   -1.9387    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 19  2  0  0  0  0
 23  8  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026764

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2

> <INCHI_KEY>
RZIWMSJDPYUACC-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.4867636795268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6637959833333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.700378094001461

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.675683953677254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.646599671386906

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
92.57459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
8'-Episesaminone

$$$$