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6160-78-7 molecular structure
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4-methyl-7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

ChemBase ID: 174470
Molecular Formular: C16H18O8
Molecular Mass: 338.30932
Monoisotopic Mass: 338.10016754
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O
Canonical SMILES:
OCC1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11?,13-,14-,15?,16+/m0/s1
InChIKey:
YUDPTGPSBJVHCN-UKTBERIZSA-N

Cite this record

CBID:174470 http://www.chembase.cn/molecule-174470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
IUPAC Traditional name
4-methyl-7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
Synonyms
7-(β-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one
4-MU-β-D-Gal
4-Methylumbelliferyl β-D-Galactopyranoside
CAS Number
6160-78-7
PubChem SID
164230380
PubChem CID
58666247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M333050 external link Add to cart
PubChem 58666247 external link
Data Source Data ID Price
TRC
M333050 external link Add to cart Please log in.
Data Source Data ID
PubChem 58666247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.20014  H Acceptors
H Donor LogD (pH = 5.5) -0.4888793 
LogD (pH = 7.4) -0.48888606  Log P -0.4888792 
Molar Refractivity 79.9559 cm3 Polarizability 31.877827 Å3
Polar Surface Area 125.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>248°C (dec.) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M333050 external link
Substrate for fluorometric assay of β-D-galactosidase

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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