[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C18H22Cl3NO6 — CID 11113204

IUPAC[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H22Cl3NO6/c1-10-13(25-9-12-7-5-4-6-8-12)14(24-3)15(27-11(2)23)16(26-10)28-17(22)18(19,20)21/h4-8,10,13-16,22H,9H2,1-3H3/b22-17+/t10-,13-,14+,15+,16?/m0/s1
InChIKeyWTMRAUCIFBOSMB-NEQXBEQZSA-N
MW454.73 g/mol
LogP3.63
Rot. Bonds6

About [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 11113204) has the molecular formula C18H22Cl3NO6 and a molecular weight of 454.73 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID11113204
Molecular FormulaC18H22Cl3NO6
Molecular Weight454.73 g/mol
Exact Mass453.05
IUPAC Name[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C18H22Cl3NO6/c1-10-13(25-9-12-7-5-4-6-8-12)14(24-3)15(27-11(2)23)16(26-10)28-17(22)18(19,20)21/h4-8,10,13-16,22H,9H2,1-3H3/b22-17+/t10-,13-,14+,15+,16?/m0/s1
InChIKeyWTMRAUCIFBOSMB-NEQXBEQZSA-N
XLogP3.63
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 53.63
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

[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2R,3R,4S,5S,6R)-4-methoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10975053
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 102344171
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
benzyl (2S,4S,5R)-5-acetyloxy-3-[(2R,3R,4S,5R)-4,5-diacetyloxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 146661098
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 100950354
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 11113204) is [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is WTMRAUCIFBOSMB-NEQXBEQZSA-N. The full InChI is InChI=1S/C18H22Cl3NO6/c1-10-13(25-9-12-7-5-4-6-8-12)14(24-3)15(27-11(2)23)16(26-10)28-17(22)18(19,20)21/h4-8,10,13-16,22H,9H2,1-3H3/b22-17+/t10-,13-,14+,15+,16?/m0/s1.
What are the key properties of [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 454.73 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 11113204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).