(3R,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-one

• ChemBase ID: 153876
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C[C@H]1[C@@H]([C@H](C(=O)O1)O)O
• Canonical SMILES: C[C@@H]1OC(=O)[C@@H]([C@H]1O)O
• InChI: InChI=1S/C5H8O4/c1-2-3(6)4(7)5(8)9-2/h2-4,6-7H,1H3/t2-,3-,4+/m0/s1
• InChIKey: JYHWQRJRDKSSIF-YVZJFKFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-one
• IUPAC Traditional name: (3R,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-one
• Synonyms: L-Arabinonic acid; 5-Deoxy-L-arabino-1,4-lactone

Database IDs

• CAS Number: 76647-70-6
• MDL Number: MFCD05663646
• PubChem SID: 162248015
• PubChem CID: 11378506

CALCULATED PROPERTIES

• Acid pKa: 11.644123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0680286
• LogD (pH = 7.4): -1.068053
• Log P: -1.0680283
• Molar Refractivity: 27.2726 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (TLC)
• Empirical Formula (Hill Notation): C5H8O4