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[(2S)-3-propyl-2-oxiranyl]methanol structure

[(2S)-3-propyl-2-oxiranyl]methanol
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1. Names and Identifiers
1.1 Name
[(2S)-3-propyl-2-oxiranyl]methanol
1.2 CAS No.
89395-00-6
1.3 CID
87856944
1.4 Molecular Formula
C6H12O2
1.5 Inchi
InChI=1S/C6H12O2/c1-2-3-5-6(4-7)8-5/h5-7H,2-4H2,1H3/t5?,6-/m0/s1
1.6 InChkey
IGRZECZSICIWJA-GDVGLLTNSA-N
1.7 Canonical Smiles
CCCC1C(O1)CO
1.8 Isomers Smiles
CCCC1[C@@H](O1)CO
2. Synthesis Route
89395-00-6Total: 1 Synthesis Route
 
928-95-0
928-95-0 70 Suppliers
 
6728-26-3
6728-26-3 113 Suppliers
 
89395-00-6
89395-00-6
3. Precursor and Product
precursor:
928-95-0
928-95-0
product:
1830-48-4
1830-48-4
50965-90-7
50965-90-7
25755-72-0
25755-72-0
5205-34-5
5205-34-5
4. Computed Properties
  • Molecular Weight：116.16g/mol
  • Molecular Formula：C6H12O2
  • Compound Is Canonicalized：True
  • Exact Mass：0.6
  • XLogP3-AA：116.083729621
  • Monoisotopic Mass：116.083729621
  • Complexity：72.9
  • Rotatable Bond Count：3
  • Hydrogen Bond Donor Count：1
  • Hydrogen Bond Acceptor Count：2
  • Topological Polar Surface Area：32.8
  • Heavy Atom Count：：8
  • Defined Atom Stereocenter Count：1
  • Undefined Atom Stereocenter Count：1
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADccBgMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation
 
1. Names and Identifiers
2. Synthesis Route
3. Precursor and Product
4. Computational chemical data
5. Realated Product Infomation
 
 
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