Home > Compound List > Compound details
13343-61-8 molecular structure
click picture or here to close

N-[(4aR,6R,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

ChemBase ID: 161331
Molecular Formular: C22H25NO6
Molecular Mass: 399.437
Monoisotopic Mass: 399.16818753
SMILES and InChIs

SMILES:
[C@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)OCc1ccccc1)NC(=O)C)O
Canonical SMILES:
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
InChI:
InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20-,21?,22-/m1/s1
InChIKey:
NXGXFAKJUWEFEC-RPVYJRQVSA-N

Cite this record

CBID:161331 http://www.chembase.cn/molecule-161331.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4aR,6R,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
IUPAC Traditional name
N-[(4aR,6R,7R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
Synonyms
Phenylmethyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-β-D-glucopyranoside
Benzyl 2-Acetamido-4,6-O-Benzylidene-2-Deoxy-β-D-Glucopyranoside
CAS Number
13343-61-8
PubChem SID
162255466
PubChem CID
14560964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B211001 external link Add to cart
PubChem 14560964 external link
Data Source Data ID Price
TRC
B211001 external link Add to cart Please log in.
Data Source Data ID
PubChem 14560964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.454627  H Acceptors
H Donor LogD (pH = 5.5) 2.3121042 
LogD (pH = 7.4) 2.3121011  Log P 2.3121045 
Molar Refractivity 103.2721 cm3 Polarizability 41.49513 Å3
Polar Surface Area 86.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Sparingly Sol. in Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
241-252°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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