Home > Compound List > Compound details
37067-30-4 molecular structure
click picture or here to close

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

ChemBase ID: 106186
Molecular Formular: C18H21NO8
Molecular Mass: 379.36124
Monoisotopic Mass: 379.12671664
SMILES and InChIs

SMILES:
CC(=O)NC1C(O)C(O)C(CO)OC1Oc1ccc2c(C)cc(=O)oc2c1
Canonical SMILES:
OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)NC(=O)C
InChI:
InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)
InChIKey:
QCTHLCFVVACBSA-UHFFFAOYSA-N

Cite this record

CBID:106186 http://www.chembase.cn/molecule-106186.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide
IUPAC Traditional name
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide
Synonyms
4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GALACTOSAMINIDE
4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GLUCOSAMINIDE
4-Methylumbelliferyl 2-acetamido-2-deoxy-β-D-galactopyranoside
4-Methylumbelliferyl N-acetyl-β-D-galactosaminide
CAS Number
37067-30-4
36476-29-6
EC Number
253-052-3
MDL Number
MFCD00067658
PubChem SID
162092915
24897348
PubChem CID
118328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.977438  H Acceptors
H Donor LogD (pH = 5.5) -0.7769147 
LogD (pH = 7.4) -0.7769247  Log P -0.7769144 
Molar Refractivity 91.0572 cm3 Polarizability 36.148544 Å3
Polar Surface Area 134.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle