(2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol

• ChemBase ID: 127487
• Molecular Formular: C6H14O5
• Molecular Mass: 166.17236
• Monoisotopic Mass: 166.08412355
• SMILES: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O
• InChI: InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1
• InChIKey: SKCKOFZKJLZSFA-KCDKBNATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol
• Synonyms: Fucitol

Database IDs

• CAS Number: 13074-06-1
• PubChem SID: 162221806
• PubChem CID: 445724
• Wikipedia Title: Fucitol

CALCULATED PROPERTIES

• Acid pKa: 12.695254
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.6831088
• LogD (pH = 7.4): -2.6831112
• Log P: -2.6831088
• Molar Refractivity: 36.8599 cm^3
• Polarizability: 15.063471 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154 °C