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162254563 molecular structure
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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-aminophenoxy)oxane-2-carboxylate

ChemBase ID: 160428
Molecular Formular: C19H23NO10
Molecular Mass: 425.38662
Monoisotopic Mass: 425.13219594
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)Oc1ccccc1N)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccccc2N)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C19H23NO10/c1-9(21)26-14-15(27-10(2)22)17(28-11(3)23)19(30-16(14)18(24)25-4)29-13-8-6-5-7-12(13)20/h5-8,14-17,19H,20H2,1-4H3/t14-,15-,16-,17+,19+/m0/s1
InChIKey:
CJFNUELDBAZYIO-YTGMWSOZSA-N

Cite this record

CBID:160428 http://www.chembase.cn/molecule-160428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-aminophenoxy)oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-aminophenoxy)oxane-2-carboxylate
Synonyms
2-Aminophenyl 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester
PubChem SID
162254563
PubChem CID
71313339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A627190 external link Add to cart
PubChem 71313339 external link
Data Source Data ID Price
TRC
A627190 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.34980354  LogD (pH = 7.4) 0.36207256 
Log P 0.36223128  Molar Refractivity 96.9747 cm3
Polarizability 39.387226 Å3 Polar Surface Area 149.68 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
150-153°C expand Show data source
MSDS Link
Download 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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