Mrv1572004191603512D          

 34 39  0  0  0  0            999 V2000
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   -4.6993    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6993    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6993   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM013566

> <DATABASE_NAME>
chemdb

> <SMILES>
C(OC1=CC=C(C=C1)C(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1)C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2

> <INCHI_KEY>
IGZBSJAMZHNHKE-UHFFFAOYSA-N

> <FORMULA>
C28H28O6

> <MOLECULAR_WEIGHT>
460.526

> <EXACT_MASS>
460.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90819809078079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[bis({4-[(oxiran-2-yl)methoxy]phenyl})methyl]phenoxy}methyl)oxirane

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.536648970000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.631911246217095

> <JCHEM_POLAR_SURFACE_AREA>
65.28

> <JCHEM_REFRACTIVITY>
126.06249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxirane, 2,2',2''-[methylidynetris(phenyleneoxymethylene)]tris-

> <CAS>
66072-38-6

> <SYNONYMS>
2,2',2''-[Methanetriyltris(benzene-4,1-diyloxymethanediyl)]trioxirane; 2-({4-[bis({4-[(oxiran-2-yl)methoxy]phenyl})methyl]phenoxy}methyl)oxirane

$$$$