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38597-12-5 molecular structure
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4-methyl-7-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

ChemBase ID: 106187
Molecular Formular: C16H18O8
Molecular Mass: 338.30932
Monoisotopic Mass: 338.10016754
SMILES and InChIs

SMILES:
O=c1oc2cc(O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)ccc2c(c1)C
Canonical SMILES:
OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([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+/m1/s1
InChIKey:
YUDPTGPSBJVHCN-CHUNWDLHSA-N

Cite this record

CBID:106187 http://www.chembase.cn/molecule-106187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-7-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
IUPAC Traditional name
4-methyl-7-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
Synonyms
4-Methylumbelliferyl α-D-galactopyranoside
4-METHYLUMBELLIFERYL-α-D-GALACTOPYRANOSIDE
CAS Number
38597-12-5
EC Number
254-031-1
MDL Number
MFCD00063278
Beilstein Number
94674
PubChem SID
162087671
24897170
PubChem CID
2733788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733788 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)
Fluorescence
λex 317 nm; λem 374 nm (pH 9.1) expand Show data source
λex 360 nm; λem 449 nm (Reaction product) expand Show data source
MSDS Link
Download expand Show data source
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
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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