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289711-92-8 molecular structure
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2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate

ChemBase ID: 177964
Molecular Formular: C15H22O14
Molecular Mass: 426.32678
Monoisotopic Mass: 426.10095538
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@](O[C@@H]1C(=O)OC)(OC1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)O)O)O)C(=O)OC)O)O
Canonical SMILES:
COC(=O)[C@H]1O[C@]([C@H]([C@H]1O)O)(OC1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC
InChI:
InChI=1S/C15H22O14/c1-24-11(21)8-5(17)4(16)6(18)13(27-8)29-15(14(23)26-3)10(20)7(19)9(28-15)12(22)25-2/h4-10,13,16-20H,1-3H3/t4-,5-,6+,7+,8-,9-,10-,13?,15+/m0/s1
InChIKey:
IJNUCPKHMXLNIK-ISVXLRAESA-N

Cite this record

CBID:177964 http://www.chembase.cn/molecule-177964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate
IUPAC Traditional name
2,5-dimethyl (2R,3S,4S,5S)-3,4-dihydroxy-2-{[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxolane-2,5-dicarboxylate
Synonyms
β-D-Arabino-2-hexulofuranosidaric Acid 6-Methyl-α-D-glucopyranuronosyl Dimethyl Ester
Sucrose 1,6,6'-Tricarboxylate Trimethyl Ester
CAS Number
289711-92-8
PubChem SID
164233874
PubChem CID
71752280

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S699035 external link Add to cart
PubChem 71752280 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71752280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.704449  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.9781404 
LogD (pH = 7.4) -2.9781616  Log P -2.9781399 
Molar Refractivity 82.7587 cm3 Polarizability 35.136288 Å3
Polar Surface Area 207.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Foamy Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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