[R(R*,R*)]-2,3-BIS[(4-METHYLBENZOYL)OXY]SUCCINIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CMIBUZBMZCBCAT-IYBDPMFKSA-N
Smiles Cc1ccc(cc1)C(=O)O[C@H]([C@H](OC(=O)c2ccc(C)cc2)C([O-])=O)C([O-])=O
InChI
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O8
Molecular Weight 386.1
AlogP 2.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 127.2
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 32634-66-5
NORMAN SUSDAT
CONTENTS