(2S,3S,5R,6S)-6-methyloxane-2,3,5-triol

• ChemBase ID: 2318
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C[C@@H]1O[C@H](O)[C@@H](O)C[C@H]1O
• Canonical SMILES: O[C@@H]1C[C@H](O)[C@H](O[C@H]1C)O
• InChI: InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1
• InChIKey: KYPWIZMAJMNPMJ-FSIIMWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5R,6S)-6-methyloxane-2,3,5-triol
• IUPAC Traditional name: tyvelose
• Synonyms: Tyvelose; Abequose

Database IDs

• CAS Number: 56816-60-5
• PubChem SID: 46508830; 160965770; 46508356
• PubChem CID: 46936431

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.195335
• LogD (pH = 7.4): -1.1953747
• Log P: -1.1953346
• Molar Refractivity: 33.2826 cm^3
• Polarizability: 13.731559 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.73
• LOG S: 0.76
• Solubility (Water): 8.48e+02 g/l

DETAILS

DrugBank - DB04028

Drug information: experimental

DrugBank - DB02590

Drug information: experimental