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

• ChemBase ID: 112635
• Molecular Formular: C14H28O6
• Molecular Mass: 292.36852
• Monoisotopic Mass: 292.18858862
• SMILES: CCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@@H](O)[C@H]1O
• Canonical SMILES: CCCCCCCCO[C@@H]1OC(CO)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10?,11-,12-,13-,14-/m1/s1
• InChIKey: HEGSGKPQLMEBJL-OOAQSJESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: (3S,4R,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
• Synonyms: LITHIUM TRI-t-BUTOXY ALUMINUM HYDRIDE

Database IDs

• CAS Number: 17476-04-9
• PubChem SID: 162098223
• PubChem CID: 71299796

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.8127609
• LogD (pH = 7.4): 0.8127543
• Log P: 0.81276095
• Molar Refractivity: 72.9522 cm^3
• Polarizability: 29.735554 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• RTECS: OJ5585000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8

DETAILS

MP Biomedicals - 05225078

MP Biomedicals Rare Chemical collection