(2R,3R,4S,5S,6R)-2-[(2H15)heptyloxy]-6-[hydroxy(2H2)methyl](2H5)oxane-3,4,5-triol

• ChemBase ID: 135895
• Molecular Formular: C13H26O6
• Molecular Mass: 278.34194
• Monoisotopic Mass: 278.17293855
• SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCCCCC)CO)O)O
• Canonical SMILES: CCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: NIDYWHLDTIVRJT-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-[(^2H₁₅)heptyloxy]-6-[hydroxy(^2H₂)methyl](^2H₅)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-[(^2H₁₅)heptyloxy]-6-[hydroxy(^2H₂)methyl](^2H₅)oxane-3,4,5-triol
• Synonyms: Octyl-β-D-glucopyranoside-d24; 辛基-β-D-吡喃葡萄糖苷-d24

Database IDs

• PubChem SID: 162230166
• PubChem CID: 71309470

CALCULATED PROPERTIES

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.36819223
• LogD (pH = 7.4): 0.36818558
• Log P: 0.3681923
• Molar Refractivity: 68.3512 cm^3
• Polarizability: 27.909061 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+22

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 316.04 by atom % calculation
• Empirical Formula (Hill Notation): C14D24H4O6

DETAILS

Sigma Aldrich - 658863

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.