(3R,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

• ChemBase ID: 156533
• Molecular Formular: C7H14O7
• Molecular Mass: 210.18186
• Monoisotopic Mass: 210.07395279
• SMILES: C([C@H]([C@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6+,7?/m1/s1
• InChIKey: BGWQRWREUZVRGI-MKHROBFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
• Synonyms: D-Glycero-D-galactoheptose; α-D-Mannoheptose

Database IDs

• CAS Number: 87172-53-0
• MDL Number: MFCD00171225
• Beilstein Number: 1725273
• PubChem SID: 24882732; 162250670
• PubChem CID: 16217703

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.5628748
• LogD (pH = 7.4): -3.5629296
• Log P: -3.562874
• Molar Refractivity: 41.8859 cm^3
• Polarizability: 17.671268 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 11.293628
• H Acceptors: 7
• H Donor: 6

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (GC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C7H14O7