[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate

C53H59F6NO13SSi — CID 71500108

IUPAC[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Sc3ccccc3C(F)(F)F)[C@@H]2OC(=O)c2ccccc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H59F6NO13SSi/c1-31(61)65-29-39-44(68-32(2)62)45(69-33(3)63)42(60-27-36-23-15-16-24-37(36)52(54,55)56)49(70-39)73-46-43(66-28-34-19-11-9-12-20-34)40(30-67-75(7,8)51(4,5)6)71-50(47(46)72-48(64)35-21-13-10-14-22-35)74-41-26-18-17-25-38(41)53(57,58)59/h9-27,39-40,42-47,49-50H,28-30H2,1-8H3/b60-27+/t39-,40-,42-,43+,44-,45-,46+,47-,49-,50+/m1/s1
InChIKeyNURRXYKNGGWUNI-KBKHNIPCSA-N
MW1092.19 g/mol
LogP10.40
Rot. Bonds18

About [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate (PubChem CID 71500108) has the molecular formula C53H59F6NO13SSi and a molecular weight of 1092.19 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
PubChem CID71500108
Molecular FormulaC53H59F6NO13SSi
Molecular Weight1092.19 g/mol
Exact Mass1091.34
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Sc3ccccc3C(F)(F)F)[C@@H]2OC(=O)c2ccccc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H59F6NO13SSi/c1-31(61)65-29-39-44(68-32(2)62)45(69-33(3)63)42(60-27-36-23-15-16-24-37(36)52(54,55)56)49(70-39)73-46-43(66-28-34-19-11-9-12-20-34)40(30-67-75(7,8)51(4,5)6)71-50(47(46)72-48(64)35-21-13-10-14-22-35)74-41-26-18-17-25-38(41)53(57,58)59/h9-27,39-40,42-47,49-50H,28-30H2,1-8H3/b60-27+/t39-,40-,42-,43+,44-,45-,46+,47-,49-,50+/m1/s1
InChIKeyNURRXYKNGGWUNI-KBKHNIPCSA-N
XLogP10.40
TPSA163.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.19
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430424
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 71499553
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430423
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
[(2S,3R,4R,5R)-2-acetyloxy-4-[(2S,3S,4R,5R,6S)-5-acetyloxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] benzoate
CID 10985605
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-2-phenylsulfanyl-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 11365855
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate (CID 71500108) is [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](Sc3ccccc3C(F)(F)F)[C@@H]2OC(=O)c2ccccc2)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate?
The InChIKey is NURRXYKNGGWUNI-KBKHNIPCSA-N. The full InChI is InChI=1S/C53H59F6NO13SSi/c1-31(61)65-29-39-44(68-32(2)62)45(69-33(3)63)42(60-27-36-23-15-16-24-37(36)52(54,55)56)49(70-39)73-46-43(66-28-34-19-11-9-12-20-34)40(30-67-75(7,8)51(4,5)6)71-50(47(46)72-48(64)35-21-13-10-14-22-35)74-41-26-18-17-25-38(41)53(57,58)59/h9-27,39-40,42-47,49-50H,28-30H2,1-8H3/b60-27+/t39-,40-,42-,43+,44-,45-,46+,47-,49-,50+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate has a molecular weight of 1092.19 g/mol, XLogP of 10.40, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 71500108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).