4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate

C22H32N2O7Si — CID 146167239

IUPAC4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(CCC(=O)CCOCc1ccccc1)(O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O7Si/c1-6-30-20(26)19(24-23)22(21(27)28-2,31-32(3,4)5)14-12-18(25)13-15-29-16-17-10-8-7-9-11-17/h7-11H,6,12-16H2,1-5H3
InChIKeyYVFXFTUIWLUBFR-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.94
Rot. Bonds14

About 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate

4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate (PubChem CID 146167239) has the molecular formula C22H32N2O7Si and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
PubChem CID146167239
Molecular FormulaC22H32N2O7Si
Molecular Weight464.59 g/mol
Exact Mass464.20
IUPAC Name4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(CCC(=O)CCOCc1ccccc1)(O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O7Si/c1-6-30-20(26)19(24-23)22(21(27)28-2,31-32(3,4)5)14-12-18(25)13-15-29-16-17-10-8-7-9-11-17/h7-11H,6,12-16H2,1-5H3
InChIKeyYVFXFTUIWLUBFR-UHFFFAOYSA-N
XLogP2.94
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate with MolForge

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Related Compounds

4-O-ethyl 1-O-methyl 3-diazo-2-hydroxy-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 146165809
4-O-ethyl 1-O-methyl 3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate
CID 146167237
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-oxo-5-phenylmethoxypentyl)butanedioate
CID 155931202
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate
CID 155931320
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-diazo-2-(3-methylidene-5-phenylmethoxypentyl)butanedioate
CID 155931926
dimethyl (2R)-3-diazo-2-[(E,8R)-6,8-dimethyl-3-oxo-9-phenylnon-6-enyl]-2-triethylsilyloxybutanedioate
CID 155932396
4-O-ethyl 1-O-methyl 3-diazo-2-[1-(3-phenylpropanoyloxy)ethyl]-2-trimethylsilyloxybutanedioate
CID 101010205
Methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxo-6-phenylmethoxyhexanoate
CID 101374781
ethyl (5R)-2-diazo-5-[(E)-3-methyl-4-trimethylsilyloxybut-2-enoxy]-3-oxo-5-phenylpentanoate
CID 136037377

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate (CID 146167239) is 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate is CCOC(=O)C(=[N+]=[N-])C(CCC(=O)CCOCc1ccccc1)(O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
The InChIKey is YVFXFTUIWLUBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7Si/c1-6-30-20(26)19(24-23)22(21(27)28-2,31-32(3,4)5)14-12-18(25)13-15-29-16-17-10-8-7-9-11-17/h7-11H,6,12-16H2,1-5H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate?
4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate has a molecular weight of 464.59 g/mol, XLogP of 2.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-diazo-2-(3-oxo-5-phenylmethoxypentyl)-2-trimethylsilyloxybutanedioate is sourced from PubChem (CID 146167239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).