[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate

C23H20N2O8 — CID 2829731

IUPAC[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-17-11-12-25(23(30)24-17)20-18(27)19(33-22(29)15-9-5-2-6-10-15)16(32-20)13-31-21(28)14-7-3-1-4-8-14/h1-12,16,18-20,27H,13H2,(H,24,26,30)
InChIKeyJARFLQGNRAJUDJ-UHFFFAOYSA-N
MW452.42 g/mol
LogP0.88
Rot. Bonds6

About [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate

[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 2829731) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID2829731
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O8/c26-17-11-12-25(23(30)24-17)20-18(27)19(33-22(29)15-9-5-2-6-10-15)16(32-20)13-31-21(28)14-7-3-1-4-8-14/h1-12,16,18-20,27H,13H2,(H,24,26,30)
InChIKeyJARFLQGNRAJUDJ-UHFFFAOYSA-N
XLogP0.88
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate (CID 2829731) is [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is JARFLQGNRAJUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8/c26-17-11-12-25(23(30)24-17)20-18(27)19(33-22(29)15-9-5-2-6-10-15)16(32-20)13-31-21(28)14-7-3-1-4-8-14/h1-12,16,18-20,27H,13H2,(H,24,26,30).
What are the key properties of [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate?
[3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 452.42 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 2829731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).