(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one

• ChemBase ID: 137772
• Molecular Formular: C5H8O5
• Molecular Mass: 148.11402
• Monoisotopic Mass: 148.03717336
• SMILES: C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O
• Canonical SMILES: OC[C@H]1OC(=O)[C@@H]([C@H]1O)O
• InChI: InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1
• InChIKey: CUOKHACJLGPRHD-FLRLBIABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
• IUPAC Traditional name: D-xylono-1,4-lactone
• Synonyms: D-Xylonic γ-lactone; D-木糖酸-γ-内酯

Database IDs

• CAS Number: 15384-37-9
• MDL Number: MFCD00076092
• PubChem SID: 162232033
• PubChem CID: 439799

CALCULATED PROPERTIES

• Acid pKa: 11.633838
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1149385
• LogD (pH = 7.4): -2.1149635
• Log P: -2.1149383
• Molar Refractivity: 28.8163 cm^3
• Polarizability: 12.117866 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 162 °C; 323.6 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H8O5