| CAS Number | 87190-67-8 |
| Catalog Number | AG003IF7(AGN-PC-0VBEXF) |
| Chemical Name | 3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl 2,2,2-Trichloroacetimidate |
| IUPAC Name | [(2S,3S,4R,5S,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate |
| InChI | InChI=1S/C22H21Cl3N2O10/c1-9(28)33-8-14-16(34-10(2)29)17(35-11(3)30)15(20(36-14)37-21(26)22(23,24)25)27-18(31)12-6-4-5-7-13(12)19(27)32/h4-7,14-17,20,26H,8H2,1-3H3/t14-,15-,16+,17+,20-/m0/s1 |
| InChI Key | QFMXBNNTESGIBS-WNSDDWSPSA-N |
| MDL Number | MFCD09750821 |
| Molecular Formula | C22H21Cl3N2O10 |
| Molecular Weight | 579.7685 |
| SMILES | CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=N)C(Cl)(Cl)Cl)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C |
| Synonyms | 87190-67-8,
3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl 2,2,2-Trichloroacetimidate,
DTXSID70693706,
3,4,6-Tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-O-(2,2,2-trichloroethanimidoyl)-alpha-L-gulopyranose,
T2615,
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| Complexity | 947 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 578.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 579.764g/mol |
| Monoisotopic Mass | 578.026g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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