1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione

C23H40N2O5Si2 — CID 146028003

IUPAC1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C23H40N2O5Si2/c1-22(2,3)31(7,8)28-16-17-12-11-13-18(30-32(9,10)23(4,5)6)20(29-17)25-15-14-19(26)24-21(25)27/h11-15,18,20H,16H2,1-10H3,(H,24,26,27)/t18-,20+/m0/s1
InChIKeyDXWLOTCOHSFDFS-AZUAARDMSA-N
MW480.75 g/mol
LogP4.92
Rot. Bonds6

About 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione

1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione (PubChem CID 146028003) has the molecular formula C23H40N2O5Si2 and a molecular weight of 480.75 g/mol. Its IUPAC name is 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione
PubChem CID146028003
Molecular FormulaC23H40N2O5Si2
Molecular Weight480.75 g/mol
Exact Mass480.25
IUPAC Name1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OCC1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C23H40N2O5Si2/c1-22(2,3)31(7,8)28-16-17-12-11-13-18(30-32(9,10)23(4,5)6)20(29-17)25-15-14-19(26)24-21(25)27/h11-15,18,20H,16H2,1-10H3,(H,24,26,27)/t18-,20+/m0/s1
InChIKeyDXWLOTCOHSFDFS-AZUAARDMSA-N
XLogP4.92
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 54.92
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

[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163397847
1-[(2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57102324
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-carboxylate
CID 11223612
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 58013896
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
[(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-[(2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 57150410
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-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-2-chloroethenyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58013858
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053
(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
CID 5469825

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione (CID 146028003) is 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OCC1=CC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione?
The InChIKey is DXWLOTCOHSFDFS-AZUAARDMSA-N. The full InChI is InChI=1S/C23H40N2O5Si2/c1-22(2,3)31(7,8)28-16-17-12-11-13-18(30-32(9,10)23(4,5)6)20(29-17)25-15-14-19(26)24-21(25)27/h11-15,18,20H,16H2,1-10H3,(H,24,26,27)/t18-,20+/m0/s1.
What are the key properties of 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione has a molecular weight of 480.75 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 146028003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).