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

C19H22Cl3NO7 — CID 11283076

IUPAC[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H22Cl3NO7/c1-10-14(28-11(2)24)15(29-12(3)25)16(26-9-13-7-5-4-6-8-13)17(27-10)30-18(23)19(20,21)22/h4-8,10,14-17,23H,9H2,1-3H3/b23-18+/t10-,14+,15+,16-,17?/m0/s1
InChIKeyDPIPOKAZRVFVCU-MUVCWURFSA-N
MW482.74 g/mol
LogP3.54
Rot. Bonds6

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

[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 11283076) has the molecular formula C19H22Cl3NO7 and a molecular weight of 482.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID11283076
Molecular FormulaC19H22Cl3NO7
Molecular Weight482.74 g/mol
Exact Mass481.05
IUPAC Name[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H22Cl3NO7/c1-10-14(28-11(2)24)15(29-12(3)25)16(26-9-13-7-5-4-6-8-13)17(27-10)30-18(23)19(20,21)22/h4-8,10,14-17,23H,9H2,1-3H3/b23-18+/t10-,14+,15+,16-,17?/m0/s1
InChIKeyDPIPOKAZRVFVCU-MUVCWURFSA-N
XLogP3.54
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
[(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
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(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
[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11061734
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 11283076) is [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is DPIPOKAZRVFVCU-MUVCWURFSA-N. The full InChI is InChI=1S/C19H22Cl3NO7/c1-10-14(28-11(2)24)15(29-12(3)25)16(26-9-13-7-5-4-6-8-13)17(27-10)30-18(23)19(20,21)22/h4-8,10,14-17,23H,9H2,1-3H3/b23-18+/t10-,14+,15+,16-,17?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 482.74 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 11283076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).