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32634-68-7 molecular structure
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(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid

ChemBase ID: 795739
Molecular Formular: C20H18O8
Molecular Mass: 386.35212
Monoisotopic Mass: 386.10016754
SMILES and InChIs

SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
Canonical SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
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-/m0/s1
InChIKey:
CMIBUZBMZCBCAT-HOTGVXAUSA-N

Cite this record

CBID:795739 http://www.chembase.cn/molecule-795739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
IUPAC Traditional name
(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid
Synonyms
(2S,3S)-2,3-Bis((4-Methylbenzoyl)oxy)succinic acid
CAS Number
32634-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O366 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O366 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8210018  H Acceptors
H Donor LogD (pH = 5.5) 0.7829022 
LogD (pH = 7.4) -1.8656341  Log P 4.1886425 
Molar Refractivity 95.9398 cm3 Polarizability 37.12853 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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