methyl (2S,3S,4S,5S)-3,4-dihydroxy-5-methyloxolane-2-carboxylate

• ChemBase ID: 798250
• Molecular Formular: C7H12O5
• Molecular Mass: 176.16718
• Monoisotopic Mass: 176.06847348
• SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1C)O)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1O[C@H]([C@H]([C@@H]1O)O)C
• InChI: InChI=1S/C7H12O5/c1-3-4(8)5(9)6(12-3)7(10)11-2/h3-6,8-9H,1-2H3/t3-,4+,5-,6-/m0/s1
• InChIKey: VYIAVSSPOVEPGX-FSIIMWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5S)-3,4-dihydroxy-5-methyloxolane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5S)-3,4-dihydroxy-5-methyloxolane-2-carboxylate
• Synonyms: (2S,3R,4R,5S)-Methyl 3,4-dihydroxy-5-Methyltetrahydrofuran-2-carboxylate

Database IDs

• CAS Number: 143813-45-0

CALCULATED PROPERTIES

• Acid pKa: 12.687193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0552367
• LogD (pH = 7.4): -1.055239
• Log P: -1.0552367
• Molar Refractivity: 37.9863 cm^3
• Polarizability: 15.778448 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%