1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

C36H41F2IN2O6Si — CID 169212957

IUPAC1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2C(F)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]2(CI)CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H41F2IN2O6Si/c1-33(2,3)48(5,6)45-24-34(23-39)30(36(37,38)31(47-34)41-22-21-29(42)40-32(41)43)46-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(44-4)20-18-27/h7-22,30-31H,23-24H2,1-6H3,(H,40,42,43)/t30-,31-,34-/m1/s1
InChIKeyYCFHVOAPGKLKQB-MUZHKWOHSA-N
MW790.72 g/mol
LogP7.28
Rot. Bonds11

About 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 169212957) has the molecular formula C36H41F2IN2O6Si and a molecular weight of 790.72 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID169212957
Molecular FormulaC36H41F2IN2O6Si
Molecular Weight790.72 g/mol
Exact Mass790.17
IUPAC Name1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2C(F)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]2(CI)CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H41F2IN2O6Si/c1-33(2,3)48(5,6)45-24-34(23-39)30(36(37,38)31(47-34)41-22-21-29(42)40-32(41)43)46-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(44-4)20-18-27/h7-22,30-31H,23-24H2,1-6H3,(H,40,42,43)/t30-,31-,34-/m1/s1
InChIKeyYCFHVOAPGKLKQB-MUZHKWOHSA-N
XLogP7.28
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.72
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068564
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175677882
1-[(2S,5S)-3,3-difluoro-5-(methoxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 66797416
1-[(5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146157216
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068389
1-[(1R,4R,5S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 58388672
1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 59419888
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dihydroxy-6-[tri(propan-2-yl)silyloxymethyl]-1,4-dioxan-2-yl]pyrimidine-2,4-dione
CID 155680972
N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide
CID 142377460
1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3,3-difluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174067509

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 169212957) is 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(O[C@H]2C(F)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]2(CI)CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YCFHVOAPGKLKQB-MUZHKWOHSA-N. The full InChI is InChI=1S/C36H41F2IN2O6Si/c1-33(2,3)48(5,6)45-24-34(23-39)30(36(37,38)31(47-34)41-22-21-29(42)40-32(41)43)46-35(25-13-9-7-10-14-25,26-15-11-8-12-16-26)27-17-19-28(44-4)20-18-27/h7-22,30-31H,23-24H2,1-6H3,(H,40,42,43)/t30-,31-,34-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 790.72 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 169212957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).