| CAS Number | 35405-71-1 |
| Catalog Number | AG003OQL(AGN-PC-0RAVA8) |
| Chemical Name | Cellobiosan |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C12H20O10/c13-1-3-5(14)6(15)8(17)12(20-3)22-10-4-2-19-11(21-4)9(18)7(10)16/h3-18H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 |
| InChI Key | LTYZUJSCZCPGHH-QRZGKKJRSA-N |
| MDL Number | MFCD13182343 |
| Molecular Formula | C12H20O10 |
| Molecular Weight | 324.2812 |
| SMILES | O[C@@H]1[C@@H](CO)O[C@](O[C@@H]2[C@H]3CO[C@H](O3)[C@H](O)[C@H]2O)([H])[C@H](O)[C@H]1O |
| Synonyms | beta-D-glucopyranosyl-(1-4)-1,6-anhydro-D-glucopyranose,
cellobiosan,
glucopyranosyl-(1-4)-1,6-anhydroglucopyranose,
1,6-Anhydro-b-D-cellobiose,
Cellobiosan,
35405-71-1,
1,6-Anhydro-beta-D-cellobiose,
SCHEMBL14636028,
1,6-Anhydro-b-D-cellobiose, 95%,
MFCD13182343,
ZINC95921672,
W-202449,
|
| Complexity | 394 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 324.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.282g/mol |
| Monoisotopic Mass | 324.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.7 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number