(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

• ChemBase ID: 2670
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](O)C)O)O)O
• InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1
• InChIKey: PNNNRSAQSRJVSB-JGWLITMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal
• IUPAC Traditional name: D-quinovose
• Synonyms: L-Rhamnose

Database IDs

• CAS Number: 3615-41-6
• PubChem SID: 160966119; 46507432
• PubChem CID: 93579

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839088
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5214508
• LogD (pH = 7.4): -2.5214665
• Log P: -2.5214505
• Molar Refractivity: 35.8019 cm^3
• Polarizability: 14.534815 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.02
• LOG S: 0.2
• Solubility (Water): 2.58e+02 g/l

DETAILS

DrugBank - DB02961

• Drug Groups: experimental
• Description: A methylpentose whose L- isomer is found naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides. [PubChem]
• External Links: Wikipedia