Home > Compound List > Compound details
5346-90-7 molecular structure
click picture or here to close

[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

ChemBase ID: 302112
Molecular Formular: C28H38O19
Molecular Mass: 678.58992
Monoisotopic Mass: 678.200729
SMILES and InChIs

SMILES:
CC(=O)OCC1[C@H]([C@H](C([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1C([C@@H]([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OCC1O[C@H](OC(=O)C)C([C@@H]([C@@H]1O[C@@H]1OC(COC(=O)C)[C@H]([C@H](C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19?,20?,21-,22-,23-,24-,25?,26?,27+,28+/m1/s1
InChIKey:
WOTQVEKSRLZRSX-XEOYUGPZSA-N

Cite this record

CBID:302112 http://www.chembase.cn/molecule-302112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(3R,4R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,4R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
Synonyms
4-O-beta-Glucopyranosyl-D-glucose octaacetate
D-Cellobiose octaacetate
D-八醋酸纤维素
CAS Number
5346-90-7
EC Number
226-304-5
MDL Number
MFCD00009600
Beilstein Number
79280
Merck Index
141961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L08780 external link Add to cart
Data Source Data ID Price
Alfa Aesar
L08780 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 11  H Donor
LogD (pH = 5.5) -1.1743716  LogD (pH = 7.4) -1.1743716 
Log P -1.1743716  Molar Refractivity 141.5487 cm3
Polarizability 59.79338 Å3 Polar Surface Area 238.09 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
224-231°C expand Show data source
Optical Rotation
+40 (c=1 in chloroform) expand Show data source
TSCA Listed
expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle