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80321-98-8 molecular structure
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2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

ChemBase ID: 131643
Molecular Formular: C18H25NO13
Molecular Mass: 463.39
Monoisotopic Mass: 463.13258987
SMILES and InChIs

SMILES:
c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Canonical SMILES:
OCC1OC(OCC2OC(Oc3ccc(cc3)[N+](=O)[O-])C(C(C2O)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
InChIKey:
ISCYUJSLZREARS-UHFFFAOYSA-N

Cite this record

CBID:131643 http://www.chembase.cn/molecule-131643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
IUPAC Traditional name
2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Synonyms
4-Nitrophenyl β-D-melibiose
4-Nitrophenyl 6-O-β-D-galactopyranosyl-β-D-galacto-pyran-oside
CAS Number
80321-98-8
104872-92-6
MDL Number
MFCD00083451
PubChem SID
162225920
PubChem CID
4110677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4110677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.905299  H Acceptors 13 
H Donor LogD (pH = 5.5) -2.4292393 
LogD (pH = 7.4) -2.4292526  Log P -2.429239 
Molar Refractivity 99.9213 cm3 Polarizability 40.460228 Å3
Polar Surface Area 224.35 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Linear Formula
(β-D-Gal-[1→6]-β-D-Gal-1→OC6H4-p-NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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