(1s,4s)-1-(2-hydroxyethyl)cyclohexane-1,4-diol

• ChemBase ID: 304421
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C1[C@@H](CC[C@](C1)(CCO)O)O
• Canonical SMILES: OCC[C@]1(O)CC[C@H](CC1)O
• InChI: InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8+
• InChIKey: TWORTZAXDSRCIT-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-1-(2-hydroxyethyl)cyclohexane-1,4-diol
• IUPAC Traditional name: (1s,4s)-1-(2-hydroxyethyl)cyclohexane-1,4-diol
• Synonyms: Rengyol

Database IDs

• CAS Number: 93675-85-5

CALCULATED PROPERTIES

• Acid pKa: 14.5703125
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8123986
• LogD (pH = 7.4): -0.8123987
• Log P: -0.8123986
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder