[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C22H27ClN2O8S — CID 10864192

IUPAC[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](Cl)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27ClN2O8S/c1-12-6-8-14(9-7-12)34(29,30)33-17-15(11-31-20(27)22(3,4)5)32-19(16(17)23)25-10-13(2)18(26)24-21(25)28/h6-10,15-17,19H,11H2,1-5H3,(H,24,26,28)/t15-,16-,17-,19-/m1/s1
InChIKeyABCRGJSPUUYNTG-YWTNHNAXSA-N
MW514.98 g/mol
LogP2.02
Rot. Bonds6

About [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10864192) has the molecular formula C22H27ClN2O8S and a molecular weight of 514.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10864192
Molecular FormulaC22H27ClN2O8S
Molecular Weight514.98 g/mol
Exact Mass514.12
IUPAC Name[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](Cl)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27ClN2O8S/c1-12-6-8-14(9-7-12)34(29,30)33-17-15(11-31-20(27)22(3,4)5)32-19(16(17)23)25-10-13(2)18(26)24-21(25)28/h6-10,15-17,19H,11H2,1-5H3,(H,24,26,28)/t15-,16-,17-,19-/m1/s1
InChIKeyABCRGJSPUUYNTG-YWTNHNAXSA-N
XLogP2.02
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408934
[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408766
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(1R,3R,4R,5S,6S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 42639515
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 10864192) is [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](Cl)[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ABCRGJSPUUYNTG-YWTNHNAXSA-N. The full InChI is InChI=1S/C22H27ClN2O8S/c1-12-6-8-14(9-7-12)34(29,30)33-17-15(11-31-20(27)22(3,4)5)32-19(16(17)23)25-10-13(2)18(26)24-21(25)28/h6-10,15-17,19H,11H2,1-5H3,(H,24,26,28)/t15-,16-,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 514.98 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10864192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).