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(1R,3S)-2,2-dimethylcyclopentane-1,3-diol
1. Names and Identifiers
- 1.1 Name
- (1R,3S)-2,2-dimethylcyclopentane-1,3-diol
- 1.2 CAS No.
- 1333211-04-3
- 1.3 CID
- 130639298
- 1.4 Molecular Formula
- C7H14O2
- 1.5 Inchi
- InChI=1S/C7H14O2/c1-7(2)5(8)3-4-6(7)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+
- 1.6 InChkey
- FWDSRHRCXKNGQN-OLQVQODUSA-N
- 1.7 Canonical Smiles
- CC1(C(CCC1O)O)C
- 1.8 Isomers Smiles
- CC1([C@@H](CC[C@@H]1O)O)C
2. Computed Properties
- Molecular Weight：130.18g/mol
- Molecular Formula：C7H14O2
- Compound Is Canonicalized：True
- Exact Mass：0.7
- XLogP3-AA：130.099379685
- Monoisotopic Mass：130.099379685
- Complexity：97.5
- Rotatable Bond Count：0
- Hydrogen Bond Donor Count：2
- Hydrogen Bond Acceptor Count：2
- Topological Polar Surface Area：40.5
- Heavy Atom Count：：9
- Defined Atom Stereocenter Count：2
- 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：AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAFAAAAAAHAQBAPAAAAAAAAAAAAAAAAAAAAAAQABAAAAA==
3. Realated Product Infomation
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