S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate

C50H54N2O6S2Si2 — CID 53496428

IUPACS-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate
SMILESCc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](SC(=O)c4ccccc4)S[C@@H]2[C@@H]3O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C50H54N2O6S2Si2/c1-35-33-52(47(55)51-43(35)53)44-41-42(58-62(49(5,6)7,39-29-19-11-20-30-39)40-31-21-12-22-32-40)50(57-44,46(59-41)60-45(54)36-23-13-8-14-24-36)34-56-61(48(2,3)4,37-25-15-9-16-26-37)38-27-17-10-18-28-38/h8-33,41-42,44,46H,34H2,1-7H3,(H,51,53,55)/t41-,42+,44-,46-,50-/m1/s1
InChIKeyAVRUCFNOZUOJEN-DPQWTKQLSA-N
MW899.30 g/mol
LogP7.65
Rot. Bonds12

About S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate

S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate (PubChem CID 53496428) has the molecular formula C50H54N2O6S2Si2 and a molecular weight of 899.30 g/mol. Its IUPAC name is S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate
PubChem CID53496428
Molecular FormulaC50H54N2O6S2Si2
Molecular Weight899.30 g/mol
Exact Mass898.30
IUPAC NameS-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate
SMILESCc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](SC(=O)c4ccccc4)S[C@@H]2[C@@H]3O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C50H54N2O6S2Si2/c1-35-33-52(47(55)51-43(35)53)44-41-42(58-62(49(5,6)7,39-29-19-11-20-30-39)40-31-21-12-22-32-40)50(57-44,46(59-41)60-45(54)36-23-13-8-14-24-36)34-56-61(48(2,3)4,37-25-15-9-16-26-37)38-27-17-10-18-28-38/h8-33,41-42,44,46H,34H2,1-7H3,(H,51,53,55)/t41-,42+,44-,46-,50-/m1/s1
InChIKeyAVRUCFNOZUOJEN-DPQWTKQLSA-N
XLogP7.65
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.30
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate with MolForge

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Related Compounds

1-[(1S,3R,4R,7S)-7-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154621004
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 56934502
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
1-[(8R,9R)-4-amino-9-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137325784
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 10695945
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
methyl 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
CID 67024504
methyl (1S,4R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-difluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopent-2-ene-1-carboxylate
CID 102483289
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776

Frequently Asked Questions

What is the IUPAC name of S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate?
The IUPAC name of S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate (CID 53496428) is S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate.
What is the SMILES notation for S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate?
The canonical SMILES for S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate is Cc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](SC(=O)c4ccccc4)S[C@@H]2[C@@H]3O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate?
The InChIKey is AVRUCFNOZUOJEN-DPQWTKQLSA-N. The full InChI is InChI=1S/C50H54N2O6S2Si2/c1-35-33-52(47(55)51-43(35)53)44-41-42(58-62(49(5,6)7,39-29-19-11-20-30-39)40-31-21-12-22-32-40)50(57-44,46(59-41)60-45(54)36-23-13-8-14-24-36)34-56-61(48(2,3)4,37-25-15-9-16-26-37)38-27-17-10-18-28-38/h8-33,41-42,44,46H,34H2,1-7H3,(H,51,53,55)/t41-,42+,44-,46-,50-/m1/s1.
What are the key properties of S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate?
S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate has a molecular weight of 899.30 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate is sourced from PubChem (CID 53496428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).