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10231-84-2 molecular structure
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(2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol

ChemBase ID: 134188
Molecular Formular: C13H17NO7
Molecular Mass: 299.27658
Monoisotopic Mass: 299.10050189
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCc1ccc(cc1)[N+](=O)[O-])O)O)O
Canonical SMILES:
O[C@@H]1[C@H](OCc2ccc(cc2)[N+](=O)[O-])O[C@H]([C@H]([C@H]1O)O)C
InChI:
InChI=1S/C13H17NO7/c1-7-10(15)11(16)12(17)13(21-7)20-6-8-2-4-9(5-3-8)14(18)19/h2-5,7,10-13,15-17H,6H2,1H3/t7-,10+,11+,12-,13+/m0/s1
InChIKey:
DCCILTHSDFBSCK-RCGNDRPLSA-N

Cite this record

CBID:134188 http://www.chembase.cn/molecule-134188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4R,5S,6R)-2-methyl-6-[(4-nitrophenyl)methoxy]oxane-3,4,5-triol
Synonyms
4-Nitrophenyl α-L-fuco-pyran-oside
CAS Number
10231-84-2
EC Number
233-553-3
MDL Number
MFCD00063697
Beilstein Number
89535
PubChem SID
24897654
162228465
PubChem CID
16219740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N3628 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.224297  H Acceptors
H Donor LogD (pH = 5.5) 0.42195448 
LogD (pH = 7.4) 0.42194805  Log P 0.42195457 
Molar Refractivity 71.0682 cm3 Polarizability 27.777931 Å3
Polar Surface Area 124.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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