(2S,3S,4aS,5R,8S,8aR)-5-(benzyloxy)-2,3-dimethoxy-2,3-dimethyl-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-ol

• ChemBase ID: 161511
• Molecular Formular: C18H26O7
• Molecular Mass: 354.39484
• Monoisotopic Mass: 354.16785317
• SMILES: C1O[C@H]([C@@H]2[C@@H]([C@H]1O)O[C@]([C@@](O2)(C)OC)(C)OC)OCc1ccccc1
• Canonical SMILES: CO[C@@]1(C)O[C@@H]2[C@@H](OC[C@@H]([C@H]2O[C@]1(C)OC)O)OCc1ccccc1
• InChI: InChI=1S/C18H26O7/c1-17(20-3)18(2,21-4)25-15-14(24-17)13(19)11-23-16(15)22-10-12-8-6-5-7-9-12/h5-9,13-16,19H,10-11H2,1-4H3/t13-,14+,15-,16+,17-,18-/m0/s1
• InChIKey: JSGIPCRVIQCDPG-RFSXOUPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4aS,5R,8S,8aR)-5-(benzyloxy)-2,3-dimethoxy-2,3-dimethyl-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-ol
• IUPAC Traditional name: (2S,3S,4aS,5R,8S,8aR)-5-(benzyloxy)-2,3-dimethoxy-2,3-dimethyl-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
• Synonyms: Phenylmethyl 2,3-O-[(1S,2S)-1,2-Dimethoxy-1,2-dimethyl-1,2-ethanediyl]-α-L-xylopyranoside; Benzyl 2,3-O-[(1S,2S)-1,2-Dimethoxy-1,2-dimethyl-1,2-ethanediyl]-α-L-xylopyranoside

Database IDs

• CAS Number: 1084896-38-7
• PubChem SID: 162255646
• PubChem CID: 59378764

CALCULATED PROPERTIES

• Acid pKa: 13.319072
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.234054
• LogD (pH = 7.4): 2.2340534
• Log P: 2.234054
• Molar Refractivity: 88.4639 cm^3
• Polarizability: 35.815952 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B276125

Intermediate in the production of Isofagomine