[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate

C25H24N2O7 — CID 44661081

IUPAC[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N2O7/c1-14-4-8-17(9-5-14)22(29)32-19-12-20(27-13-16(3)21(28)26-25(27)31)33-24(19)34-23(30)18-10-6-15(2)7-11-18/h4-11,13,19-20,24H,12H2,1-3H3,(H,26,28,31)/t19?,20-,24-/m1/s1
InChIKeyHROJPEKGVMUTLC-ALRZPZFWSA-N
MW464.47 g/mol
LogP2.79
Rot. Bonds5

About [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate

[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate (PubChem CID 44661081) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
PubChem CID44661081
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H24N2O7/c1-14-4-8-17(9-5-14)22(29)32-19-12-20(27-13-16(3)21(28)26-25(27)31)33-24(19)34-23(30)18-10-6-15(2)7-11-18/h4-11,13,19-20,24H,12H2,1-3H3,(H,26,28,31)/t19?,20-,24-/m1/s1
InChIKeyHROJPEKGVMUTLC-ALRZPZFWSA-N
XLogP2.79
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(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
[(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-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 134930193
[(2S,3R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 25287710
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[2-[iodo(phosphanyl)boranyl]propoxy]benzoate
CID 169028824
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate (CID 44661081) is [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate?
The InChIKey is HROJPEKGVMUTLC-ALRZPZFWSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-14-4-8-17(9-5-14)22(29)32-19-12-20(27-13-16(3)21(28)26-25(27)31)33-24(19)34-23(30)18-10-6-15(2)7-11-18/h4-11,13,19-20,24H,12H2,1-3H3,(H,26,28,31)/t19?,20-,24-/m1/s1.
What are the key properties of [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate?
[(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate has a molecular weight of 464.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(4-methylbenzoyl)oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 44661081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).