BUTANEDIOIC ACID, 2,3-BIS[(4-METHOXYBENZOYL)OXY]-, (2S,3S)-

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

Structure

InChI Key KWWCVCFQHGKOMI-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(OC)cc1)C(O)=O)C(O)=O
InChI
InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O10
Molecular Weight 418.09
AlogP 1.62
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 145.66
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 191605-10-4
NORMAN SUSDAT
PubChem 10273497
ChemSpider 8448975.0
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