tert-butyl (15E)-17-bromo-4,7,10,13-tetraoxaheptadec-15-enoate

• ChemBase ID: 152153
• Molecular Formular: C17H31BrO6
• Molecular Mass: 411.32844
• Monoisotopic Mass: 410.13040071
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOC/C=C/CBr
• Canonical SMILES: BrC/C=C/COCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H31BrO6/c1-17(2,3)24-16(19)6-9-21-11-13-23-15-14-22-12-10-20-8-5-4-7-18/h4-5H,6-15H2,1-3H3/b5-4+
• InChIKey: ZCDCGWNGIROULA-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (15E)-17-bromo-4,7,10,13-tetraoxaheptadec-15-enoate
• IUPAC Traditional name: tert-butyl (15E)-17-bromo-4,7,10,13-tetraoxaheptadec-15-enoate
• Synonyms: Hycron linker; tert-Butyl trans-17-bromo-4,7,10,13-tetraoxa-15-heptadecenoate; Hycron 连接分子; 反式-17-溴-4,7,10,13-四氧杂-15-十七烯酸叔丁酯

Database IDs

• CAS Number: 166668-33-3
• MDL Number: MFCD04040060
• Beilstein Number: 7214333
• PubChem SID: 162246298; 24890350
• PubChem CID: 11069636

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2756734
• LogD (pH = 7.4): 2.2756734
• Log P: 2.2756734
• Molar Refractivity: 98.1471 cm^3
• Polarizability: 38.134815 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown
• Density: 1.182 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.475

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (AT)
• Empirical Formula (Hill Notation): C17H31BrO6

DETAILS

Sigma Aldrich - 96823

Other Notes
HYCRON, an allylic anchor for high-efficiency solid phase synthesis of protected peptides and glycopeptides1,2
Packaging
1, 5 g in glass bottle