[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate

C31H35F3O9SSi — CID 10842150

IUPAC[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H](O)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3O9SSi/c1-30(2,3)45(22-15-9-5-10-16-22,23-17-11-6-12-18-23)41-20-24(35)26-27(40-19-21-13-7-4-8-14-21)25(36)28(29(37)42-26)43-44(38,39)31(32,33)34/h4-18,24-28,35-36H,19-20H2,1-3H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyUHYXHOZTJPOFRI-JQPIIJRMSA-N
MW668.76 g/mol
LogP3.03
Rot. Bonds11

About [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate

[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate (PubChem CID 10842150) has the molecular formula C31H35F3O9SSi and a molecular weight of 668.76 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate
PubChem CID10842150
Molecular FormulaC31H35F3O9SSi
Molecular Weight668.76 g/mol
Exact Mass668.17
IUPAC Name[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H](O)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3O9SSi/c1-30(2,3)45(22-15-9-5-10-16-22,23-17-11-6-12-18-23)41-20-24(35)26-27(40-19-21-13-7-4-8-14-21)25(36)28(29(37)42-26)43-44(38,39)31(32,33)34/h4-18,24-28,35-36H,19-20H2,1-3H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyUHYXHOZTJPOFRI-JQPIIJRMSA-N
XLogP3.03
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
ethyl 2,2-difluoro-2-[(2R,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102434456
ethyl 2,2-difluoro-2-[(4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833306
methyl (2R,3R,5R)-4,4-difluoro-5-hydroxy-2,3,6-tris(phenylmethoxy)hexanoate
CID 68491972
(2S,4aR,6R,7S,8S,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138505824
(2S,4aR,6R,7S,8R,8aS)-7-acetyloxy-2-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138505934
(2S,3S,4S,5R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 141579132
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
CID 10840693
(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 134905771
(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 134916752
methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate
CID 164665839

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate (CID 10842150) is [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@@H](O)[C@H]1OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](O)[C@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate?
The InChIKey is UHYXHOZTJPOFRI-JQPIIJRMSA-N. The full InChI is InChI=1S/C31H35F3O9SSi/c1-30(2,3)45(22-15-9-5-10-16-22,23-17-11-6-12-18-23)41-20-24(35)26-27(40-19-21-13-7-4-8-14-21)25(36)28(29(37)42-26)43-44(38,39)31(32,33)34/h4-18,24-28,35-36H,19-20H2,1-3H3/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate?
[(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate has a molecular weight of 668.76 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-hydroxy-2-oxo-5-phenylmethoxyoxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10842150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).