1-tert-butyl 5-ethyl (3R)-3-[(tert-butyldimethylsilyl)oxy]pentanedioate

• ChemBase ID: 135822
• Molecular Formular: C17H34O5Si
• Molecular Mass: 346.53436
• Monoisotopic Mass: 346.21755072
• SMILES: CCOC(=O)C[C@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: CCOC(=O)C[C@@H](O[Si](C(C)(C)C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H34O5Si/c1-10-20-14(18)11-13(12-15(19)21-16(2,3)4)22-23(8,9)17(5,6)7/h13H,10-12H2,1-9H3/t13-/m1/s1
• InChIKey: YMWRRNKSXGCJGA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 5-ethyl (3R)-3-[(tert-butyldimethylsilyl)oxy]pentanedioate
• IUPAC Traditional name: 1-tert-butyl 5-ethyl (3R)-3-[(tert-butyldimethylsilyl)oxy]pentanedioate
• Synonyms: (R)-tert-Butyl ethyl 3-(tert-butyldimethylsiloxy)pentanedioate; (R)-tert-Butyl ethyl 3-(tert-butyldimethylsiloxy)glutarate; (R)-叔丁基乙基-3-(叔丁基二甲基硅氧基)戊二酸酯

Database IDs

• CAS Number: 615556-99-5
• MDL Number: MFCD06797329
• PubChem SID: 24850958; 162230093
• PubChem CID: 25034097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0547
• LogD (pH = 7.4): 3.0547
• Log P: 3.0547
• Molar Refractivity: 87.44 cm^3
• Polarizability: 37.22036 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.960 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C17H34O5Si

DETAILS

Sigma Aldrich - 18184

Other Notes
Preparation of rosuvastatin and related HMG-CoA reductase inhibitors