3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

C42H56N4O11Si — CID 159861003

IUPAC3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.CCC1OC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CC1O[Si](C)(C)C(C)(C)C.Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H34N2O5Si.C17H18N2O6.CH4/c1-8-18-19(31-32(6,7)24(3,4)5)14-20(30-18)25-15-16(2)21(27)26(23(25)29)22(28)17-12-10-9-11-13-17;1-10-8-18(14-7-12(21)13(9-20)25-14)17(24)19(15(10)22)16(23)11-5-3-2-4-6-11;/h9-13,15,18-20H,8,14H2,1-7H3;2-6,8,12-14,20-21H,7,9H2,1H3;1H4
InChIKeyNRDKNWUMXPPAIJ-UHFFFAOYSA-N
MW821.01 g/mol
LogP4.38
Rot. Bonds8

About 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane

3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (PubChem CID 159861003) has the molecular formula C42H56N4O11Si and a molecular weight of 821.01 g/mol. Its IUPAC name is 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.

Molecular Properties

Compound Name3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
PubChem CID159861003
Molecular FormulaC42H56N4O11Si
Molecular Weight821.01 g/mol
Exact Mass820.37
IUPAC Name3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
SMILESC.CCC1OC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CC1O[Si](C)(C)C(C)(C)C.Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H34N2O5Si.C17H18N2O6.CH4/c1-8-18-19(31-32(6,7)24(3,4)5)14-20(30-18)25-15-16(2)21(27)26(23(25)29)22(28)17-12-10-9-11-13-17;1-10-8-18(14-7-12(21)13(9-20)25-14)17(24)19(15(10)22)16(23)11-5-3-2-4-6-11;/h9-13,15,18-20H,8,14H2,1-7H3;2-6,8,12-14,20-21H,7,9H2,1H3;1H4
InChIKeyNRDKNWUMXPPAIJ-UHFFFAOYSA-N
XLogP4.38
TPSA190.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane with MolForge

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Related Compounds

[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
CID 101151602
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 177418348
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
1-[5-ethyl-4-[phenyl-di(propan-2-yl)silyl]oxyoxolan-2-yl]-5-methyl-3-(3-methyl-4,5-dioctadecoxybenzoyl)pyrimidine-2,4-dione
CID 158574738
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The IUPAC name of 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane (CID 159861003) is 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane.
What is the SMILES notation for 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The canonical SMILES for 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is C.CCC1OC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CC1O[Si](C)(C)C(C)(C)C.Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
The InChIKey is NRDKNWUMXPPAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5Si.C17H18N2O6.CH4/c1-8-18-19(31-32(6,7)24(3,4)5)14-20(30-18)25-15-16(2)21(27)26(23(25)29)22(28)17-12-10-9-11-13-17;1-10-8-18(14-7-12(21)13(9-20)25-14)17(24)19(15(10)22)16(23)11-5-3-2-4-6-11;/h9-13,15,18-20H,8,14H2,1-7H3;2-6,8,12-14,20-21H,7,9H2,1H3;1H4.
What are the key properties of 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane?
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane has a molecular weight of 821.01 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane is sourced from PubChem (CID 159861003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).