[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate

C24H25Cl3F3NO8S — CID 11308263

IUPAC[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C24H25Cl3F3NO8S/c1-34-21-20(36-13-16-10-6-3-7-11-16)19(35-12-15-8-4-2-5-9-15)18(39-40(32,33)24(28,29)30)17(38-21)14-37-22(31)23(25,26)27/h2-11,17-21,31H,12-14H2,1H3/b31-22+/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDHZHTULRQZTMJV-BNQBWCJRSA-N
MW650.88 g/mol
LogP5.13
Rot. Bonds11

About [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate

[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 11308263) has the molecular formula C24H25Cl3F3NO8S and a molecular weight of 650.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID11308263
Molecular FormulaC24H25Cl3F3NO8S
Molecular Weight650.88 g/mol
Exact Mass649.03
IUPAC Name[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C24H25Cl3F3NO8S/c1-34-21-20(36-13-16-10-6-3-7-11-16)19(35-12-15-8-4-2-5-9-15)18(39-40(32,33)24(28,29)30)17(38-21)14-37-22(31)23(25,26)27/h2-11,17-21,31H,12-14H2,1H3/b31-22+/t17-,18-,19+,20+,21+/m1/s1
InChIKeyDHZHTULRQZTMJV-BNQBWCJRSA-N
XLogP5.13
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
CID 10255549
[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
CID 102116079
[(Z)-3-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl] 2,2,2-trifluoroethanimidate
CID 134831713
[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134865331
Tf(-2)[Bn(-3)][Bn(-4)][Bn(-6)]a-Glc1Me
CID 134875695
[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028621
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028622
Bn(-3)[Bn(-4)][Bn(-6)]Man2Ac-O-C(NH)CCl3
CID 10556080
2,3,4-Tri-o-benzyl-l-fucopyranosyl trichloroacetimidate
CID 11071951
2-O-acetyl-3,4,6-tri-O-benzyl-alpha-D-mannopyranosyl trichloroacetimidate
CID 11125075
2-o-Acetyl-3,4,6-tri-o-benzyl-a-d-mannopyranosyl trichloroacetimidate
CID 13873077
[3,4,5-Tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 14768443

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate (CID 11308263) is [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is DHZHTULRQZTMJV-BNQBWCJRSA-N. The full InChI is InChI=1S/C24H25Cl3F3NO8S/c1-34-21-20(36-13-16-10-6-3-7-11-16)19(35-12-15-8-4-2-5-9-15)18(39-40(32,33)24(28,29)30)17(38-21)14-37-22(31)23(25,26)27/h2-11,17-21,31H,12-14H2,1H3/b31-22+/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
[(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 650.88 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11308263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).