(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(nonyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 154454
• Molecular Formular: C21H40O11
• Molecular Mass: 468.5357
• Monoisotopic Mass: 468.2570621
• SMILES: CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H40O11/c1-2-3-4-5-6-7-8-9-29-20-18(28)16(26)19(13(11-23)31-20)32-21-17(27)15(25)14(24)12(10-22)30-21/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
• InChIKey: KCCBGPCYGBPHBR-ZESVGKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(nonyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(nonyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: n-Nonyl β-D-maltopyranoside; Nonyl β-D-maltoside

Database IDs

• CAS Number: 106402-05-5
• MDL Number: MFCD08062400
• PubChem SID: 162248593
• PubChem CID: 11712472

CALCULATED PROPERTIES

• Acid pKa: 11.939976
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -0.5135062
• LogD (pH = 7.4): -0.5135185
• Log P: -0.513506
• Molar Refractivity: 109.9665 cm^3
• Polarizability: 45.317776 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, clear, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥99.0% (TLC)
• Description: non-ionic
• Empirical Formula (Hill Notation): C21H40O11