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104371-52-0 molecular structure
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methyl (2S)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate

ChemBase ID: 161383
Molecular Formular: C26H31NO8
Molecular Mass: 485.52624
Monoisotopic Mass: 485.20496696
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)O[C@@H](C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H](O[C@H]1[C@@H]2OC(OC[C@H]2O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C26H31NO8/c1-16(24(29)30-3)33-23-21(27-17(2)28)26(31-14-18-10-6-4-7-11-18)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28)/t16-,20+,21+,22+,23+,25?,26-/m0/s1
InChIKey:
ZDYOCWILIJFUOR-BCHDKMROSA-N

Cite this record

CBID:161383 http://www.chembase.cn/molecule-161383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate
IUPAC Traditional name
methyl (2S)-2-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoate
Synonyms
N-Acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-α-isomuramic Acid Methyl Ester
2-Acetamido-4,6-O-benzylidene-3-O-(L-1-carboxyethyl)-2-deoxy-α-D-glucopyranoside Benzyl Methyl Ester
Benzyl N-Acetyl-4,6-O-benzylidene-α-isomuramic Acid Methyl Ester
CAS Number
104371-52-0
PubChem SID
162255518
PubChem CID
71313761

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B223275 external link Add to cart
PubChem 71313761 external link
Data Source Data ID Price
TRC
B223275 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.477998  H Acceptors
H Donor LogD (pH = 5.5) 3.1478722 
LogD (pH = 7.4) 3.1478693  Log P 3.1478727 
Molar Refractivity 123.3709 cm3 Polarizability 49.73093 Å3
Polar Surface Area 101.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B223275 external link
A derivative of isomuramic acid.

REFERENCES

REFERENCES

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  • • Gross, P.: Liebigs Ann. Chem. 1, 37 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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