Mrv0541 05061310452D          

 27 32  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7719   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
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 14  5  2  0  0  0  0
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 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
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 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
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 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032270

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

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

> <INCHI_KEY>
KQRXQIPRDKVZPW-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.443609092352254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.143134335666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352988645073104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.775197555621054

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
91.72670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sesaminol

> <CAS>
74061-79-3

$$$$