1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C17H28N2O5Si — CID 89154951

IUPAC1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCC[C@]12COC([C@H](n3ccc(=O)[nH]c3=O)O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28N2O5Si/c1-7-17-10-22-12(13(17)24-25(5,6)16(2,3)4)14(23-17)19-9-8-11(20)18-15(19)21/h8-9,12-14H,7,10H2,1-6H3,(H,18,20,21)/t12?,13-,14+,17+/m0/s1
InChIKeyHKGUFKHZHOPVKJ-RUMXQMEISA-N
MW368.51 g/mol
LogP2.00
Rot. Bonds4

About 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 89154951) has the molecular formula C17H28N2O5Si and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID89154951
Molecular FormulaC17H28N2O5Si
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCC[C@]12COC([C@H](n3ccc(=O)[nH]c3=O)O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28N2O5Si/c1-7-17-10-22-12(13(17)24-25(5,6)16(2,3)4)14(23-17)19-9-8-11(20)18-15(19)21/h8-9,12-14H,7,10H2,1-6H3,(H,18,20,21)/t12?,13-,14+,17+/m0/s1
InChIKeyHKGUFKHZHOPVKJ-RUMXQMEISA-N
XLogP2.00
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
1-[(3S,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]pyrimidine-2,4-dione
CID 71566881
4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
CID 71042312
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 67457364
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(1S,2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-fluoro-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione;1-[(1S,2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
CID 159454121
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 89154951) is 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is CC[C@]12COC([C@H](n3ccc(=O)[nH]c3=O)O1)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is HKGUFKHZHOPVKJ-RUMXQMEISA-N. The full InChI is InChI=1S/C17H28N2O5Si/c1-7-17-10-22-12(13(17)24-25(5,6)16(2,3)4)14(23-17)19-9-8-11(20)18-15(19)21/h8-9,12-14H,7,10H2,1-6H3,(H,18,20,21)/t12?,13-,14+,17+/m0/s1.
What are the key properties of 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 368.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 89154951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).