[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C26H24N2O8 — CID 25287710

IUPAC[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33)/t20-,21+,22-/m1/s1
InChIKeyBTXDTLDRUMNVOG-BHIFYINESA-N
MW492.48 g/mol
LogP2.34
Rot. Bonds7

About [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 25287710) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID25287710
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33)/t20-,21+,22-/m1/s1
InChIKeyBTXDTLDRUMNVOG-BHIFYINESA-N
XLogP2.34
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(2R,3S,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[(2R,3S,4S,5R)-4-deuterio-3-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 25240946
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 15612836
CID 11366205
CID 11366205
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
CID 44661081

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 25287710) is [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is BTXDTLDRUMNVOG-BHIFYINESA-N. The full InChI is InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33)/t20-,21+,22-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 492.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 25287710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).