(2S,3S,4S,5R,6S)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate

HCID 14505202

Notes Reactions

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Basic information

CAS: 197895-54-8
Standard SMILES: COC(=O)[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KWNIVSQDHXVNAL-OBBGECFZSA-N
Molecular formula: C15H18Cl3NO10
Average molar mass: 478.7 g/mol
Monoisotopic mass: 476.999629

Names & identifiers

Preferred name: (2S,3S,4S,5R,6S)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
IUPAC: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
English name: 2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester, Trichloroacetimidate
Molecular formula: C15H18Cl3NO10
Molecular weight: 478.66

Names & synonyms

197895-54-8(2S,3S,4S,5R,6S)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetatemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylateMethyl-(2,3,4-tri-O-acetyl-beta-D-glucopyranosyl trichloroacetimidate)uronate2,3,4-Tri-O-acetyl-b-D-glucuronic Acid Methyl Ester, Trichloroacetimidate2,3,4-Tri-O-acetyl-b-D-glucuronide methyl ester trichloroacetimidateSCHEMBL4450526DTXSID705610772,3,4-Tri-O-acetyl-?-D-glucuronic Acid Methyl Ester, TrichloroacetimidateMethyl-(2,3,4-tri-O-acetyl-b-D-glucopyranosyl trichloroacetimidate)uronateMT16883methyl 2,3,4-tri-o-acetyl-1-o-(2,2,2-trichloroethanimidoyl)-beta-d-glucopyranuronate

Show more names

2,3,4-Tri-O-acetyl-beta-D-glucuronide methyl ester trichloroacetimidate2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester, Trichloroacetimidate2,3,4-tri-O-acetyl-beta-D-glucuronic acid methyl ester, trichloroacetimidate2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester, Trichloroacetimidate, CAS 197895-54-8methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(2,2,2-trichloroethanimidoyl)oxy]oxane-2-carboxylate(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)-2H-3,4,5,6-tetrahydropyran-3-yl acetate

Database identifiers

CAS: 197895-54-8
PubChem CID: 14505202
DTXSID: DTXSID70561077
Nikkaji: J1.852.180F

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 148 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 11
Rotatable bonds: 10
Heavy atoms: 29
Formal charge: 0
Complexity: 680

Physicochemical properties

Melting point: 134 · 134-138°C
Boiling point: 442.1 · 442.1±55.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
solubility: Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly)
form: Solid
pka: 1.39 · 1.39±0.70(Predicted)
color: White to Off-White
InChI: InChI=1/C15H18Cl3NO10/c1-5(20)25-8-9(26-6(2)21)11(27-7(3)22)13(28-10(8)12(23)24-4)29-14(19)15(16,17)18/h8-11,13,19H,1-4H3/t8-,9,10,11,13-/s3
InChIKey: KWNIVSQDHXVNAL-IMTAZWCANA-N
SMILES: O([C@H]1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C(C(OC)=O)O1)C(=N)C(Cl)(Cl)Cl |&1:1,12,r|

Chemistry & industry

Applications

UsesIntermediate for the synthesis of various glucuronide derivatives

Suppliers20 total

宁波振岳医药科技有限公司19817745290 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]

杭州璟皓生物科技有限公司（原河南辛迪加生物）17513242016 · [email protected]

上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]

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