[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate

C33H34Cl6N2O8 — CID 11181932

IUPAC[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCOCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C33H34Cl6N2O8/c34-32(35,36)20-47-31(42)41-26-28(46-18-24-14-8-3-9-15-24)27(45-17-23-12-6-2-7-13-23)25(48-29(26)49-30(40)33(37,38)39)19-44-21-43-16-22-10-4-1-5-11-22/h1-15,25-29,40H,16-21H2,(H,41,42)/b40-30+/t25-,26-,27-,28-,29?/m1/s1
InChIKeyLFMCABSOKHXLGT-BSFRJGRKSA-N
MW799.36 g/mol
LogP7.90
Rot. Bonds15

About [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 11181932) has the molecular formula C33H34Cl6N2O8 and a molecular weight of 799.36 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID11181932
Molecular FormulaC33H34Cl6N2O8
Molecular Weight799.36 g/mol
Exact Mass796.04
IUPAC Name[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COCOCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C33H34Cl6N2O8/c34-32(35,36)20-47-31(42)41-26-28(46-18-24-14-8-3-9-15-24)27(45-17-23-12-6-2-7-13-23)25(48-29(26)49-30(40)33(37,38)39)19-44-21-43-16-22-10-4-1-5-11-22/h1-15,25-29,40H,16-21H2,(H,41,42)/b40-30+/t25-,26-,27-,28-,29?/m1/s1
InChIKeyLFMCABSOKHXLGT-BSFRJGRKSA-N
XLogP7.90
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.36
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 139836759
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 10605408
[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 91261038
[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 101089395
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate
CID 10771492
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67538595
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 11181932) is [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COCOCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LFMCABSOKHXLGT-BSFRJGRKSA-N. The full InChI is InChI=1S/C33H34Cl6N2O8/c34-32(35,36)20-47-31(42)41-26-28(46-18-24-14-8-3-9-15-24)27(45-17-23-12-6-2-7-13-23)25(48-29(26)49-30(40)33(37,38)39)19-44-21-43-16-22-10-4-1-5-11-22/h1-15,25-29,40H,16-21H2,(H,41,42)/b40-30+/t25-,26-,27-,28-,29?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 799.36 g/mol, XLogP of 7.90, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11181932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).