[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

C36H36Cl3NO8S — CID 102166994

IUPAC[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COS(=O)(=O)Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO8S/c37-36(38,39)35(40)48-34-33(45-23-28-17-9-3-10-18-28)32(44-22-27-15-7-2-8-16-27)31(43-21-26-13-5-1-6-14-26)30(47-34)24-46-49(41,42)25-29-19-11-4-12-20-29/h1-20,30-34,40H,21-25H2/b40-35+/t30-,31-,32+,33+,34?/m1/s1
InChIKeyKNPTVZGLMALGBV-RCNMJXLSSA-N
MW749.11 g/mol
LogP7.38
Rot. Bonds15

About [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 102166994) has the molecular formula C36H36Cl3NO8S and a molecular weight of 749.11 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID102166994
Molecular FormulaC36H36Cl3NO8S
Molecular Weight749.11 g/mol
Exact Mass747.12
IUPAC Name[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COS(=O)(=O)Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO8S/c37-36(38,39)35(40)48-34-33(45-23-28-17-9-3-10-18-28)32(44-22-27-15-7-2-8-16-27)31(43-21-26-13-5-1-6-14-26)30(47-34)24-46-49(41,42)25-29-19-11-4-12-20-29/h1-20,30-34,40H,21-25H2/b40-35+/t30-,31-,32+,33+,34?/m1/s1
InChIKeyKNPTVZGLMALGBV-RCNMJXLSSA-N
XLogP7.38
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 57.38
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'}

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Related Compounds

[(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
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 57409611
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(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
[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 71712954
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 102166994) is [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COS(=O)(=O)Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is KNPTVZGLMALGBV-RCNMJXLSSA-N. The full InChI is InChI=1S/C36H36Cl3NO8S/c37-36(38,39)35(40)48-34-33(45-23-28-17-9-3-10-18-28)32(44-22-27-15-7-2-8-16-27)31(43-21-26-13-5-1-6-14-26)30(47-34)24-46-49(41,42)25-29-19-11-4-12-20-29/h1-20,30-34,40H,21-25H2/b40-35+/t30-,31-,32+,33+,34?/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 749.11 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102166994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).