Mrv1652306031606482D          

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M  END
> <DATABASE_ID>
CHEM043311

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC2=C(OC(=O)C2C2=C(OC(=O)C3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C=CC(=C2)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3

> <INCHI_KEY>
BWBGTUYNAMKJAI-UHFFFAOYSA-N

> <FORMULA>
C37H46O5

> <MOLECULAR_WEIGHT>
570.77

> <EXACT_MASS>
570.334524581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.54352920443121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butyl-2-(5-tert-butyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)phenyl 3,5-di-tert-butyl-4-hydroxybenzoate

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
10.656486218666668

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.031769365004042

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70808913385068

> <JCHEM_PKA_STRONGEST_BASIC>
-5.189943619977012

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
168.97119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl 3,5-di-tert-butyl-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-tert-butyl-2-(5-tert-butyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)phenyl 3,5-di-tert-butyl-4-hydroxybenzoate

> <CAS>
1261240-30-5

$$$$