Cyclopentanone, 2-hydroxy-, (2S)-
- Iupac Name：(2S)-2-hydroxycyclopentan-1-one
- CAS No.: 147333-12-8
- Molecular Weight：100.117
- Modify Date.: 2020-10-24 07:34
1. Names and Identifiers
- 1.1 Name
- Cyclopentanone, 2-hydroxy-, (2S)-
- 1.2 Synonyms
(2s)-2-hydroxycyclopentan-1-one (s)-2-hydroxycyclopentanone ZINC4995204
- 1.3 CAS No.
- 147333-12-8
- 1.4 CID
- 58111150
- 1.5 Molecular Formula
- C5H8O2 (isomer)
- 1.6 Inchi
- InChI=1S/C5H8O2/c6-4-2-1-3-5(4)7/h4,6H,1-3H2/t4-/m0/s1
- 1.7 InChIkey
- LUTDLYPHDVQSHT-BYPYZUCNSA-N
- 1.8 Canonical Smiles
- C1CC(C(=O)C1)O
- 1.9 Isomers Smiles
- C1C[C@@H](C(=O)C1)O
2. Synthesis Route
147333-12-8Total: 1 Synthesis Route
3. Computational chemical data
- Molecular Weight: 100.117g/mol
- Molecular Formula: C5H8O2
- Compound Is Canonicalized: True
- XLogP3-AA: -0.2
- Exact Mass: 100.052429494
- Monoisotopic Mass: 100.052429494
- Complexity: 88.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 37.3
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 1
- 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAACIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation
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