ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate

C20H32N2O8Si — CID 123630943

IUPACethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O8Si/c1-8-28-14(25)11-12(23)15-16(30-31(6,7)20(2,3)4)17(27-5)18(29-15)22-10-9-13(24)21-19(22)26/h9-10,15-18H,8,11H2,1-7H3,(H,21,24,26)
InChIKeyGCTCOEVKMINRGC-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.36
Rot. Bonds8

About ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate

ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate (PubChem CID 123630943) has the molecular formula C20H32N2O8Si and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate
PubChem CID123630943
Molecular FormulaC20H32N2O8Si
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Nameethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32N2O8Si/c1-8-28-14(25)11-12(23)15-16(30-31(6,7)20(2,3)4)17(27-5)18(29-15)22-10-9-13(24)21-19(22)26/h9-10,15-18H,8,11H2,1-7H3,(H,21,24,26)
InChIKeyGCTCOEVKMINRGC-UHFFFAOYSA-N
XLogP1.36
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157163438
ethyl 2-[(2S,3R,4R,5R)-2-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
CID 10694982
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
1-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(piperidin-1-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 166470324
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]acetic acid
CID 10525035
(Z)-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-[(4-ethoxycarbonylphenyl)hydrazinylidene]-oxidoazanium
CID 135484744
(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide
CID 57337334
ethyl (2S,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetyl]amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 101029666
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate (CID 123630943) is ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate is CCOC(=O)CC(=O)C1OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate?
The InChIKey is GCTCOEVKMINRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O8Si/c1-8-28-14(25)11-12(23)15-16(30-31(6,7)20(2,3)4)17(27-5)18(29-15)22-10-9-13(24)21-19(22)26/h9-10,15-18H,8,11H2,1-7H3,(H,21,24,26).
What are the key properties of ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate?
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate has a molecular weight of 456.57 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]-3-oxopropanoate is sourced from PubChem (CID 123630943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).