(2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 103539
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-URLGYRAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• Synonyms: alpha-D-(+)-Talose; α-D-Talose; α-D-TALOSE; α-D-(+)-塔罗糖

Database IDs

• CAS Number: 2595-98-4; 7282-81-7
• EC Number: 219-996-5; 230-702-4
• MDL Number: MFCD00064906
• PubChem SID: 162090401
• PubChem CID: 81696

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02152093

Crystalline