Mrv0541 05061312092D          

 28 32  0  0  0  0            999 V2000
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    2.4344    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
    6.0232    3.2414    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
    4.8955    1.3725    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
    4.4539    2.7315    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
    6.3155    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    4.8734    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
    5.0670    2.1795    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
    5.5086    0.8205    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
    5.4101    3.7934    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
    4.6254    3.5385    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
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    4.6184    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
    4.1405    4.2059    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
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033976

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3

> <INCHI_KEY>
DPOGOONVHHNDDP-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.4224

> <EXACT_MASS>
384.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34514124052074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.184864548666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8776703520077684

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
101.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

> <NAME>
O-Ethylcubebin

> <CAS>
146830-09-3

$$$$