methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C15H18Cl3NO10 — CID 67984488

IUPACmethyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO10/c1-5(20)25-9-8(29-14(19)15(16,17)18)10(12(23)24-4)28-13(27-7(3)22)11(9)26-6(2)21/h8-11,13,19H,1-4H3/b19-14+/t8-,9-,10-,11+,13-/m0/s1
InChIKeyXBAWLXWZVGTIDH-FDRBMTJCSA-N
MW478.67 g/mol
LogP1.04
Rot. Bonds5

About methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 67984488) has the molecular formula C15H18Cl3NO10 and a molecular weight of 478.67 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
PubChem CID67984488
Molecular FormulaC15H18Cl3NO10
Molecular Weight478.67 g/mol
Exact Mass477.00
IUPAC Namemethyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO10/c1-5(20)25-9-8(29-14(19)15(16,17)18)10(12(23)24-4)28-13(27-7(3)22)11(9)26-6(2)21/h8-11,13,19H,1-4H3/b19-14+/t8-,9-,10-,11+,13-/m0/s1
InChIKeyXBAWLXWZVGTIDH-FDRBMTJCSA-N
XLogP1.04
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 58510006
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 46217610
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 67729122
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylate
CID 14048635
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 67984488) is methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1C(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The InChIKey is XBAWLXWZVGTIDH-FDRBMTJCSA-N. The full InChI is InChI=1S/C15H18Cl3NO10/c1-5(20)25-9-8(29-14(19)15(16,17)18)10(12(23)24-4)28-13(27-7(3)22)11(9)26-6(2)21/h8-11,13,19H,1-4H3/b19-14+/t8-,9-,10-,11+,13-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 67984488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).