Home > Compound List > Compound details
55673-91-1 molecular structure
click picture or here to close

N-{8-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide

ChemBase ID: 132224
Molecular Formular: C25H25NO8
Molecular Mass: 467.4679
Monoisotopic Mass: 467.15801677
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C2C(O1)COC(O2)c1ccccc1)O)NC(=O)C
Canonical SMILES:
CC(=O)NC1C(OC2C(C1O)OC(OC2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C25H25NO8/c1-13-10-20(28)32-18-11-16(8-9-17(13)18)31-25-21(26-14(2)27)22(29)23-19(33-25)12-30-24(34-23)15-6-4-3-5-7-15/h3-11,19,21-25,29H,12H2,1-2H3,(H,26,27)
InChIKey:
BPLXEJLPANVWGR-UHFFFAOYSA-N

Cite this record

CBID:132224 http://www.chembase.cn/molecule-132224.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{8-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
IUPAC Traditional name
N-{8-hydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
Synonyms
4-Methylumbelliferyl-2-acetamido-4,6-0-benzylidene-2-deoxy-β-D-glucopyranoside
CAS Number
55673-91-1
PubChem SID
162226501
PubChem CID
4839722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6634 external link Add to cart Please log in.
Data Source Data ID
PubChem 4839722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.107022  H Acceptors
H Donor LogD (pH = 5.5) 2.3881645 
LogD (pH = 7.4) 2.3881574  Log P 2.3881648 
Molar Refractivity 117.9408 cm3 Polarizability 46.899075 Å3
Polar Surface Area 112.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 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