(2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol hydrate

• ChemBase ID: 133257
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O.O
• Canonical SMILES: O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C6H12O5.H2O/c1-2-3(7)4(8)5(9)6(10)11-2;/h2-10H,1H3;1H2/t2-,3-,4+,5+,6+;/m0./s1
• InChIKey: BNRKZHXOBMEUGK-NRBMBCGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: α-L-rhamnopyranose hydrate
• Synonyms: L-Rhamnose monohydrate; 6-Deoxy-L-mannose; L(+)Rhamnopyranose; 6-脱氧-L-甘露糖; L(+)吡喃鼠李糖; L-鼠李糖 一水合物

Database IDs

• CAS Number: 10030-85-0
• EC Number: 222-793-4
• MDL Number: MFCD00071591
• Beilstein Number: 3912643
• PubChem SID: 162227534; 24888124; 24899364
• PubChem CID: 22856332

CALCULATED PROPERTIES

• Acid pKa: 11.30218
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8856299
• LogD (pH = 7.4): -1.8856835
• Log P: -1.8856293
• Molar Refractivity: 34.3797 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 90-95 °C
• Optical Rotation: [α]20/D +8±0.5°, 2 hr, c = 5% in H2O

Safety Information

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

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (HPLC)
• Grade: for microbiology
• Ignition Residue: ≤0.1% (as SO4)
• Cation Traces: As: ≤0.1 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C6H12O5 · H2O

DETAILS

Sigma Aldrich - R3875

包装
10 mg in autosmp vl