[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate

C23H28N2O6 — CID 67898232

IUPAC[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](CCC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N2O6/c1-4-16-13-25(23(29)24-22(16)28)21-12-20(30-15(3)26)19(31-21)10-9-18(27)11-17-8-6-5-7-14(17)2/h5-8,13,19-21H,4,9-12H2,1-3H3,(H,24,28,29)/t19-,20?,21-/m0/s1
InChIKeyBQGGTCANHXQHQD-YSTUSHMSSA-N
MW428.49 g/mol
LogP2.22
Rot. Bonds8

About [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate

[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate (PubChem CID 67898232) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate
PubChem CID67898232
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate
SMILESCCc1cn([C@@H]2CC(OC(C)=O)[C@H](CCC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N2O6/c1-4-16-13-25(23(29)24-22(16)28)21-12-20(30-15(3)26)19(31-21)10-9-18(27)11-17-8-6-5-7-14(17)2/h5-8,13,19-21H,4,9-12H2,1-3H3,(H,24,28,29)/t19-,20?,21-/m0/s1
InChIKeyBQGGTCANHXQHQD-YSTUSHMSSA-N
XLogP2.22
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67898057
[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
[(2R,3S,5S)-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 14862428
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate (CID 67898232) is [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate is CCc1cn([C@@H]2CC(OC(C)=O)[C@H](CCC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate?
The InChIKey is BQGGTCANHXQHQD-YSTUSHMSSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-16-13-25(23(29)24-22(16)28)21-12-20(30-15(3)26)19(31-21)10-9-18(27)11-17-8-6-5-7-14(17)2/h5-8,13,19-21H,4,9-12H2,1-3H3,(H,24,28,29)/t19-,20?,21-/m0/s1.
What are the key properties of [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate?
[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate has a molecular weight of 428.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-[4-(2-methylphenyl)-3-oxobutyl]oxolan-3-yl] acetate is sourced from PubChem (CID 67898232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).