(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol

• ChemBase ID: 304471
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1[C@@H](C[C@H](C1)O)CO
• Canonical SMILES: OC[C@H]1CC[C@@H](C1)O
• InChI: InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1
• InChIKey: ZBAXTIFHKIGLEJ-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol
• IUPAC Traditional name: (1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol
• Synonyms: NNP; 3-(Hydroxymethyl)cyclopentanol

Database IDs

• CAS Number: 1007125-14-5

CALCULATED PROPERTIES

• Acid pKa: 15.043083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.235581
• LogD (pH = 7.4): -0.235581
• Log P: -0.235581
• Molar Refractivity: 31.0748 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil