Mrv1652306031608382D          

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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
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 22 20  1  0  0  0  0
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 23 21  1  0  0  0  0
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 25  7  1  0  0  0  0
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 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044874

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=C(CC2=C(O)C(=CC(C)=C2)C(C)(C)C)C=C(C)C=C1C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-15-10-18(22(27)20(12-15)24(4,5)6)14-19-11-16(2)13-21(25(7,8)9)23(19)28-17(3)26/h10-13,27H,14H2,1-9H3

> <INCHI_KEY>
NJCYMDOCYOTTMU-UHFFFAOYSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76765879985466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl acetate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
7.485690815666666

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.018223682936453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0162863589910325

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
116.32269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[[2-(acetyloxy)-3-(1,1-dimethylethyl)-5-methylphenyl]methyl]-6-(1,1-dimethylethyl)-4-methylphenol

> <CAS>
41620-33-1

$$$$