[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate

C31H38N2O8Si — CID 51041279

IUPAC[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@](C)(n2ccc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H38N2O8Si/c1-29(2,3)42(6,7)38-20-30(4)24(39-26(35)21-14-10-8-11-15-21)25(40-27(36)22-16-12-9-13-17-22)31(5,41-30)33-19-18-23(34)32-28(33)37/h8-19,24-25H,20H2,1-7H3,(H,32,34,37)/t24-,25+,30+,31+/m0/s1
InChIKeyUEGMKMACEXHIAE-KWGZYXKDSA-N
MW594.74 g/mol
LogP4.47
Rot. Bonds8

About [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate

[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate (PubChem CID 51041279) has the molecular formula C31H38N2O8Si and a molecular weight of 594.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate
PubChem CID51041279
Molecular FormulaC31H38N2O8Si
Molecular Weight594.74 g/mol
Exact Mass594.24
IUPAC Name[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@](C)(n2ccc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H38N2O8Si/c1-29(2,3)42(6,7)38-20-30(4)24(39-26(35)21-14-10-8-11-15-21)25(40-27(36)22-16-12-9-13-17-22)31(5,41-30)33-19-18-23(34)32-28(33)37/h8-19,24-25H,20H2,1-7H3,(H,32,34,37)/t24-,25+,30+,31+/m0/s1
InChIKeyUEGMKMACEXHIAE-KWGZYXKDSA-N
XLogP4.47
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate (CID 51041279) is [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate is CC(C)(C)[Si](C)(C)OC[C@@]1(C)O[C@@](C)(n2ccc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate?
The InChIKey is UEGMKMACEXHIAE-KWGZYXKDSA-N. The full InChI is InChI=1S/C31H38N2O8Si/c1-29(2,3)42(6,7)38-20-30(4)24(39-26(35)21-14-10-8-11-15-21)25(40-27(36)22-16-12-9-13-17-22)31(5,41-30)33-19-18-23(34)32-28(33)37/h8-19,24-25H,20H2,1-7H3,(H,32,34,37)/t24-,25+,30+,31+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate has a molecular weight of 594.74 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate is sourced from PubChem (CID 51041279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).