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

C13H18Cl3NO6 — CID 58510006

IUPACmethyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/OC1OC(C(=O)OC)[C@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO6/c1-5-6(2)9(21-7(3)18)11(22-8(5)10(19)20-4)23-12(17)13(14,15)16/h5-6,8-9,11,17H,1-4H3/b17-12+/t5-,6+,8?,9?,11?/m1/s1
InChIKeySJUTZCOPCVNZIC-DKGNRDDKSA-N
MW390.65 g/mol
LogP2.45
Rot. Bonds3

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

methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 58510006) has the molecular formula C13H18Cl3NO6 and a molecular weight of 390.65 g/mol. Its IUPAC name is methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
PubChem CID58510006
Molecular FormulaC13H18Cl3NO6
Molecular Weight390.65 g/mol
Exact Mass389.02
IUPAC Namemethyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/OC1OC(C(=O)OC)[C@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO6/c1-5-6(2)9(21-7(3)18)11(22-8(5)10(19)20-4)23-12(17)13(14,15)16/h5-6,8-9,11,17H,1-4H3/b17-12+/t5-,6+,8?,9?,11?/m1/s1
InChIKeySJUTZCOPCVNZIC-DKGNRDDKSA-N
XLogP2.45
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 67984488
[(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
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate
CID 163972388
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
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
2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
CID 101235988
[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-iodo-6-methyloxan-2-yl]oxy-5-iodo-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11388715

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 58510006) is methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/OC1OC(C(=O)OC)[C@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The InChIKey is SJUTZCOPCVNZIC-DKGNRDDKSA-N. The full InChI is InChI=1S/C13H18Cl3NO6/c1-5-6(2)9(21-7(3)18)11(22-8(5)10(19)20-4)23-12(17)13(14,15)16/h5-6,8-9,11,17H,1-4H3/b17-12+/t5-,6+,8?,9?,11?/m1/s1.
What are the key properties of methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 58510006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).