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116981-28-3 molecular structure
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N-[(2R,3R,4R,5S,6R)-6-[(benzyloxy)methyl]-5-hydroxy-2-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]acetamide

ChemBase ID: 173213
Molecular Formular: C19H27NO6
Molecular Mass: 365.42078
Monoisotopic Mass: 365.18383759
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC)NC(=O)C)OCC=C)O
Canonical SMILES:
C=CCO[C@H]1[C@H](O)[C@H](COCc2ccccc2)O[C@H]([C@H]1NC(=O)C)OC
InChI:
InChI=1S/C19H27NO6/c1-4-10-25-18-16(20-13(2)21)19(23-3)26-15(17(18)22)12-24-11-14-8-6-5-7-9-14/h4-9,15-19,22H,1,10-12H2,2-3H3,(H,20,21)/t15-,16-,17-,18-,19-/m1/s1
InChIKey:
SGMRSCAPZVOLHO-FVVUREQNSA-N

Cite this record

CBID:173213 http://www.chembase.cn/molecule-173213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R,4R,5S,6R)-6-[(benzyloxy)methyl]-5-hydroxy-2-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2R,3R,4R,5S,6R)-6-[(benzyloxy)methyl]-5-hydroxy-2-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]acetamide
Synonyms
Methyl 2-(Acetylamino)-2-deoxy-6-O-(phenylmethyl)-3-O-2-propen-1-yl-β-D-glucopyranoside
Methyl 2-(Acetylamino)-2-deoxy-6-O-benzyl-3-O-2-propen-1-yl-β-D-glucopyranoside
CAS Number
116981-28-3
PubChem SID
164229123
PubChem CID
13991479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275240 external link Add to cart
PubChem 13991479 external link
Data Source Data ID Price
TRC
M275240 external link Add to cart Please log in.
Data Source Data ID
PubChem 13991479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.440937  H Acceptors
H Donor LogD (pH = 5.5) 1.1645278 
LogD (pH = 7.4) 1.1645244  Log P 1.164528 
Molar Refractivity 95.0536 cm3 Polarizability 37.932076 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)
Apperance
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Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M275240 external link
Used in the preparation of of glycosides and oligosaccharides.

REFERENCES

REFERENCES

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  • • Cheng, A. et al.; J. Org. Chem. 73, 7574 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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