(2S,5R,6S)-6-methyloxane-2,5-diol

• ChemBase ID: 3511
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C[C@@H]1O[C@H](O)CC[C@H]1O
• Canonical SMILES: O[C@@H]1CC[C@H]([C@@H](O1)C)O
• InChI: InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m0/s1
• InChIKey: ZCYMCBOUZXAAJG-JKUQZMGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,6S)-6-methyloxane-2,5-diol
• IUPAC Traditional name: (2S,5R,6S)-6-methyloxane-2,5-diol
• Synonyms: 2,3-Dideoxyfucose

Database IDs

• PubChem SID: 46506455; 160966950
• PubChem CID: 46936814

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27633846
• LogD (pH = 7.4): -0.27634224
• Log P: -0.27633843
• Molar Refractivity: 32.0751 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.58
• LOG S: 0.73
• Solubility (Water): 7.07e+02 g/l

DETAILS

DrugBank - DB03872

Drug information: experimental