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2872-66-4 molecular structure
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[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

ChemBase ID: 175379
Molecular Formular: C20H23NO12
Molecular Mass: 469.39612
Monoisotopic Mass: 469.12202518
SMILES and InChIs

SMILES:
O1[C@H]([C@H]([C@H]([C@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20-/m1/s1
InChIKey:
BEUISCKWILNFIL-LCWAXJCOSA-N

Cite this record

CBID:175379 http://www.chembase.cn/molecule-175379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
Synonyms
4-Nitrophenyl-β-D-galactopyranoside 2,3,4,6-Tetraacetate
NSC 89591
p-Nitrophenyl 2,3,4,6-Tetra-O-acetyl-β-D-galactopyranoside
CAS Number
2872-66-4
PubChem SID
164231289
PubChem CID
96795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N505715 external link Add to cart
PubChem 96795 external link
Data Source Data ID Price
TRC
N505715 external link Add to cart Please log in.
Data Source Data ID
PubChem 96795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1060982  LogD (pH = 7.4) 1.1060982 
Log P 1.1060982  Molar Refractivity 104.114 cm3
Polarizability 42.07687 Å3 Polar Surface Area 169.48 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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