[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate

C35H39F3N2O11S2Si — CID 89154910

IUPAC[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39F3N2O11S2Si/c1-24-16-18-25(19-17-24)52(43,44)48-22-34(23-49-54(33(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27)30(47-5)29(51-53(45,46)35(36,37)38)31(50-34)40-21-20-28(41)39-32(40)42/h6-21,29-31H,22-23H2,1-5H3,(H,39,41,42)/t29-,30-,31+,34+/m0/s1
InChIKeyMASJACVWOUFBFI-JIAKNCRUSA-N
MW812.91 g/mol
LogP3.34
Rot. Bonds13

About [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 89154910) has the molecular formula C35H39F3N2O11S2Si and a molecular weight of 812.91 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID89154910
Molecular FormulaC35H39F3N2O11S2Si
Molecular Weight812.91 g/mol
Exact Mass812.17
IUPAC Name[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39F3N2O11S2Si/c1-24-16-18-25(19-17-24)52(43,44)48-22-34(23-49-54(33(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27)30(47-5)29(51-53(45,46)35(36,37)38)31(50-34)40-21-20-28(41)39-32(40)42/h6-21,29-31H,22-23H2,1-5H3,(H,39,41,42)/t29-,30-,31+,34+/m0/s1
InChIKeyMASJACVWOUFBFI-JIAKNCRUSA-N
XLogP3.34
TPSA169.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101162585
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848
[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068205
[2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 23516185
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 45140036
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068547
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10817500
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68907126

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 89154910) is [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MASJACVWOUFBFI-JIAKNCRUSA-N. The full InChI is InChI=1S/C35H39F3N2O11S2Si/c1-24-16-18-25(19-17-24)52(43,44)48-22-34(23-49-54(33(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27)30(47-5)29(51-53(45,46)35(36,37)38)31(50-34)40-21-20-28(41)39-32(40)42/h6-21,29-31H,22-23H2,1-5H3,(H,39,41,42)/t29-,30-,31+,34+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 812.91 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89154910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).