(S)-Hexahydromandelic acid | SBID = 125 | Compound | Pubchem logo

Struc Structure

Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 57.5
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 1.5
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 1.0
3D Volume/Å3: 122.5
Sum Formula: C8H14O3
M / g/mol: 158.197
Complexity: 138.0
Number of Conformers: 10.0

Identifiers

  • Tags: typical guest
  • Name: (S)-Hexahydromandelic acid
  • Preferred Abbreviation: (S)-Hexahydromandelic acid
  • IUPAC Name: (2S)-2-cyclohexyl-2-hydroxyacetic acid
  • CAS: 61931-67-7
  • CID: 819912
  • InChiKey: RRDPWAPIJGSANI-ZETCQYMHSA-N
  • InChi: InChI=1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)/t7-/m0/s1
  • CanoSmiles: C1CCC(CC1)C(C(=O)O)O
  • IsoSmiles: C1CCC(CC1)[C@@H](C(=O)O)O