(2R,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal

• ChemBase ID: 104688
• Molecular Formular: C10H20O6
• Molecular Mass: 236.2622
• Monoisotopic Mass: 236.12598836
• SMILES: CO[C@@H]([C@H](OC)[C@H](C=O)OC)[C@H](O)COC
• Canonical SMILES: COC[C@H]([C@H]([C@@H]([C@H](C=O)OC)OC)OC)O
• InChI: InChI=1S/C10H20O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h5,7-10,12H,6H2,1-4H3/t7-,8+,9-,10-/m1/s1
• InChIKey: LMWNQPUYOLOJQP-UTINFBMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal
• IUPAC Traditional name: (2R,3S,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexanal
• Synonyms: 2,3,4,6-TETRA-O-METHYL-D-GLUCOSE

Database IDs

• CAS Number: 7506-68-5
• PubChem SID: 162093109
• PubChem CID: 14104335

CALCULATED PROPERTIES

• Acid pKa: 12.295585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9958546
• LogD (pH = 7.4): -0.99586004
• Log P: -0.99585456
• Molar Refractivity: 56.3504 cm^3
• Polarizability: 22.747513 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02156818

Crystalline
A mixture of α and β isomers.