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ethyl 6-(tert-butyldimethylsilyloxy)-2-oxohexanoate structure
ethyl 6-(tert-butyldimethylsilyloxy)-2-oxohexanoate structure

ethyl 6-(tert-butyldimethylsilyloxy)-2-oxohexanoate

Iupac Name:[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CAS No.:866607-35-4
Molecular Weight:612.665
1. Names and Identifiers
1.1 Name
ethyl 6-(tert-butyldimethylsilyloxy)-2-oxohexanoate
1.2 CAS No.
866607-35-4
1.3 CID
25224976
1.4 Molecular Formula
C18H22N4O (isomer)
1.5 Inchi
InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1
1.6 InChkey
XYBGJUIUCFENGS-IFUGWHCZSA-N
1.7 Canonical Smiles
CC1=C(C=C(C=C1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
1.8 Isomers Smiles
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
2. 3D Conformer
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:612.665g/mol
  • Molecular Formula:C18H22N4O
  • Compound Is Canonicalized:True
  • Exact Mass:612.183
  • Monoisotopic Mass:612.183
  • Complexity:986
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:143A^2
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PQBAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAAB0AAAGwQAAAAADBSg2AoyCYAABAiM AiDSCAADAIAgCBBIiBgACIgJJiKgMRiCMAAlwAEqqAfA4PwOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol tetraacetate
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