Mrv0541 02241220212D          

 27 31  0  0  0  0            999 V2000
    0.7679    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    3.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -0.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7380    1.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7380   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3638   -2.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027504

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC2OCC3C2COC3C2=CC3=C(OCO3)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3

> <INCHI_KEY>
OJVGWDJIYBTWDS-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13629465778335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.653088783333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277612395629701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.812399327664122

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
93.22320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sesamolinol

> <CAS>
100016-94-2

$$$$