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14040-20-1 molecular structure
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N-[(2S,4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

ChemBase ID: 161329
Molecular Formular: C29H31NO6
Molecular Mass: 489.55954
Monoisotopic Mass: 489.21513772
SMILES and InChIs

SMILES:
[C@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1CO[C@@H](O2)c1ccccc1)OCc1ccccc1)NC(=O)C)OCc1ccccc1
Canonical SMILES:
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OCc1ccccc1)O[C@H](OC2)c1ccccc1
InChI:
InChI=1S/C29H31NO6/c1-20(31)30-25-27(32-17-21-11-5-2-6-12-21)26-24(19-34-28(36-26)23-15-9-4-10-16-23)35-29(25)33-18-22-13-7-3-8-14-22/h2-16,24-29H,17-19H2,1H3,(H,30,31)/t24-,25-,26-,27-,28+,29-/m1/s1
InChIKey:
LMMOQGCMJGSYAM-JWTUPCLRSA-N

Cite this record

CBID:161329 http://www.chembase.cn/molecule-161329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
IUPAC Traditional name
N-[(2S,4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
Synonyms
Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-(phenylmethyl)-4,6-O-(phenylmethylene)-β-D-glucopyranoside
Benzyl 2-Acetamido-3-O-benzyl-4,6-O-benzylidene-2-deoxy-β-D-glucopyranoside
CAS Number
14040-20-1
PubChem SID
162255464
PubChem CID
71313732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B210600 external link Add to cart
PubChem 71313732 external link
Data Source Data ID Price
TRC
B210600 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.603274  H Acceptors
H Donor LogD (pH = 5.5) 4.6797037 
LogD (pH = 7.4) 4.679702  Log P 4.679704 
Molar Refractivity 132.6359 cm3 Polarizability 52.97159 Å3
Polar Surface Area 75.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot DMF expand Show data source
Hot THF expand Show data source
Apperance
White Solid expand Show data source
Melting Point
257°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B210600 external link
A useful synthetic intermediate for carbohydrate and oligosaccharide synthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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