[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate

C22H19N3O8 — CID 10718495

IUPAC[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O8/c26-18(13-7-3-1-4-8-13)31-12-16-15(33-19(27)14-9-5-2-6-10-14)11-17(32-16)25-21(29)23-20(28)24-22(25)30/h1-10,15-17H,11-12H2,(H2,23,24,28,29,30)/t15-,16+,17+/m0/s1
InChIKeyGIGUNGSZEUHUPV-GVDBMIGSSA-N
MW453.41 g/mol
LogP0.60
Rot. Bonds6

About [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 10718495) has the molecular formula C22H19N3O8 and a molecular weight of 453.41 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID10718495
Molecular FormulaC22H19N3O8
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O8/c26-18(13-7-3-1-4-8-13)31-12-16-15(33-19(27)14-9-5-2-6-10-14)11-17(32-16)25-21(29)23-20(28)24-22(25)30/h1-10,15-17H,11-12H2,(H2,23,24,28,29,30)/t15-,16+,17+/m0/s1
InChIKeyGIGUNGSZEUHUPV-GVDBMIGSSA-N
XLogP0.60
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
CID 136505455
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2R,3S,5S)-3-benzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 11100232
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 170585260
CID 11366205
CID 11366205
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate (CID 10718495) is [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is GIGUNGSZEUHUPV-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H19N3O8/c26-18(13-7-3-1-4-8-13)31-12-16-15(33-19(27)14-9-5-2-6-10-14)11-17(32-16)25-21(29)23-20(28)24-22(25)30/h1-10,15-17H,11-12H2,(H2,23,24,28,29,30)/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 453.41 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10718495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).