[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate

C38H50Cl3NO9Si — CID 46237907

IUPAC[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C38H50Cl3NO9Si/c1-37(2,3)52(7,8)49-24-31-32(46-21-25-9-15-28(43-4)16-10-25)33(47-22-26-11-17-29(44-5)18-12-26)34(35(50-31)51-36(42)38(39,40)41)48-23-27-13-19-30(45-6)20-14-27/h9-20,31-35,42H,21-24H2,1-8H3/b42-36+/t31-,32-,33+,34+,35?/m1/s1
InChIKeyUTMIAFAISSQLJS-ODWBCEBRSA-N
MW799.26 g/mol
LogP8.88
Rot. Bonds16

About [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate

[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 46237907) has the molecular formula C38H50Cl3NO9Si and a molecular weight of 799.26 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID46237907
Molecular FormulaC38H50Cl3NO9Si
Molecular Weight799.26 g/mol
Exact Mass797.23
IUPAC Name[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C38H50Cl3NO9Si/c1-37(2,3)52(7,8)49-24-31-32(46-21-25-9-15-28(43-4)16-10-25)33(47-22-26-11-17-29(44-5)18-12-26)34(35(50-31)51-36(42)38(39,40)41)48-23-27-13-19-30(45-6)20-14-27/h9-20,31-35,42H,21-24H2,1-8H3/b42-36+/t31-,32-,33+,34+,35?/m1/s1
InChIKeyUTMIAFAISSQLJS-ODWBCEBRSA-N
XLogP8.88
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.26
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(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
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(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
[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102166994
tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane
CID 117071244
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(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,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(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-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate (CID 46237907) is [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UTMIAFAISSQLJS-ODWBCEBRSA-N. The full InChI is InChI=1S/C38H50Cl3NO9Si/c1-37(2,3)52(7,8)49-24-31-32(46-21-25-9-15-28(43-4)16-10-25)33(47-22-26-11-17-29(44-5)18-12-26)34(35(50-31)51-36(42)38(39,40)41)48-23-27-13-19-30(45-6)20-14-27/h9-20,31-35,42H,21-24H2,1-8H3/b42-36+/t31-,32-,33+,34+,35?/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 799.26 g/mol, XLogP of 8.88, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 46237907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).