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70728-23-3 molecular structure
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(3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate

ChemBase ID: 166784
Molecular Formular: C8H8O7
Molecular Mass: 216.14492
Monoisotopic Mass: 216.0270026
SMILES and InChIs

SMILES:
C1(=O)[C@H]([C@H](C(=O)O1)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1C(=O)OC(=O)[C@@H]1OC(=O)C
InChI:
InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6+
InChIKey:
XAKITKDHDMPGPW-OLQVQODUSA-N

Cite this record

CBID:166784 http://www.chembase.cn/molecule-166784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
IUPAC Traditional name
(3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
Synonyms
(3S,4S)-3,4-Bis(acetyloxy)dihydro-2,5-furandione
Diacetyl-D-tartaric Anhydride
(3S-trans)-3,4-Bis(acetyloxy)dihydro-2,5-furandione
Di-O-acetyl-D-tartaric Anhydride
(3R,4R)-3,4-Bis(acetyloxy)dihydro-2,5-furandione
(2R,3R)-Di-O-acetyltartaric Acid Anhydride
(+)-Diacetyl-L-tartaric Anhydride
(R,R)-2,3-Diacetoxy-1,4-butanedioic Anhydride
Diacetyl-L-tartaric Anhydride
NSC 7712
Di-O-acetyl-L-tartaric Anhydride
CAS Number
70728-23-3
6283-74-5
PubChem SID
162260917
PubChem CID
57973938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57973938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.77944  H Acceptors
H Donor LogD (pH = 5.5) -0.57904375 
LogD (pH = 7.4) -0.5790439  Log P -0.81237704 
Molar Refractivity 41.311 cm3 Polarizability 17.496927 Å3
Polar Surface Area 95.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
134-136°C expand Show data source
134-137°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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