(2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 2290
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@]1(O)OC[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1
• InChIKey: LKDRXBCSQODPBY-FSIIMWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: β-L-sorbopyranose
• Synonyms: Beta-D-Fructopyranose

Database IDs

• CAS Number: 7660-25-5
• PubChem SID: 46505700; 160965743
• PubChem CID: 6992107

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.291031
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7580063
• LogD (pH = 7.4): -2.7585566
• Log P: -2.7579994
• Molar Refractivity: 36.3608 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.51
• LOG S: 0.82
• Solubility (Water): 1.19e+03 g/l

DETAILS

DrugBank - DB02561

Drug information: experimental