(2S,4R)-2-methyloxolane-2,3,3,4-tetrol

• ChemBase ID: 3945
• Molecular Formular: C5H10O5
• Molecular Mass: 150.1299
• Monoisotopic Mass: 150.05282342
• SMILES: C[C@]1(O)OC[C@@H](O)C1(O)O
• Canonical SMILES: O[C@@H]1CO[C@](C1(O)O)(C)O
• InChI: InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m1/s1
• InChIKey: BVIYGXUQVXBHQS-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-2-methyloxolane-2,3,3,4-tetrol
• IUPAC Traditional name: (2S,4R)-2-methyloxolane-2,3,3,4-tetrol
• Synonyms: (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran

Database IDs

• PubChem SID: 46505649; 160967380
• PubChem CID: 46936952

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.158564
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6135858
• LogD (pH = 7.4): -1.6209925
• Log P: -1.6134907
• Molar Refractivity: 30.4875 cm^3
• Polarizability: 12.6405 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.96
• LOG S: 0.71
• Solubility (Water): 7.66e+02 g/l

DETAILS

DrugBank - DB04346

Drug information: experimental