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60431-34-7 molecular structure
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(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol

ChemBase ID: 141464
Molecular Formular: C27H30O5
Molecular Mass: 434.5241
Monoisotopic Mass: 434.20932406
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
C[C@@H]1OC(O)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C27H30O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-28H,17-19H2,1H3/t20-,24+,25+,26-,27?/m0/s1
InChIKey:
YRAQXZMHYZXWBZ-OGPNLZSQSA-N

Cite this record

CBID:141464 http://www.chembase.cn/molecule-141464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol
IUPAC Traditional name
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-ol
Synonyms
2,3,4-Tri-O-benzyl-L-fucopyranose
6-Deoxy-2,3,4-tri-O-(phenylmethyl)-L-galactose
2,3,4,-Tri-O-benzyl-L-fucopyranose
2,3,4-三-O-苄基-L-岩藻吡喃糖
CAS Number
60431-34-7
MDL Number
MFCD00153596
PubChem SID
162235698
PubChem CID
2734155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.345758  H Acceptors
H Donor LogD (pH = 5.5) 5.217169 
LogD (pH = 7.4) 5.2171206  Log P 5.21717 
Molar Refractivity 122.4711 cm3 Polarizability 48.740284 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
89-91°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Store in freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C27H30O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 670685 external link
Packaging
1 g in poly tube
5 g in poly bottle
Toronto Research Chemicals - T768000 external link
An intermediate used for the preparation of selectin blockers and other oligosaccharides

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Susaki, H., et al.: Chem. Pharm. Bull., 42, 1917 (1994)
  • • Kiyoi, T., et al.: Bioorg. Med. Chem. Lett., 8, 2845 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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