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34272-02-1 molecular structure
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate

ChemBase ID: 140254
Molecular Formular: C17H22O10
Molecular Mass: 386.35058
Monoisotopic Mass: 386.1212969
SMILES and InChIs

SMILES:
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC#C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
C#CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C17H22O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h1,13-17H,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
InChIKey:
HKGFUJKLPCRVFW-NQNKBUKLSA-N

Cite this record

CBID:140254 http://www.chembase.cn/molecule-140254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(prop-2-yn-1-yloxy)oxan-2-yl]methyl acetate
Synonyms
2-Propynyl-tetra-O-acetyl-β-D-glucopyranoside
2-丙炔基-四-O-乙酰基-β-D-吡喃葡萄糖苷
CAS Number
34272-02-1
MDL Number
MFCD03094034
PubChem SID
162234498
24878929
PubChem CID
11111821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
547298 external link Add to cart Please log in.
Data Source Data ID
PubChem 11111821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.29682803  LogD (pH = 7.4) -0.29682803 
Log P -0.29682803  Molar Refractivity 84.8608 cm3
Polarizability 34.991283 Å3 Polar Surface Area 123.66 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-117 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -45±3°, c = 1 in chloroform expand Show data source
MSDS Link
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
97% expand Show data source
Empirical Formula (Hill Notation)
C17H22O10 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 547298 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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