(4aR,6S,7R,8R,8aR)-6-(ethylsulfanyl)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 168663
• Molecular Formular: C16H22O6S
• Molecular Mass: 342.40728
• Monoisotopic Mass: 342.11370942
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccc(cc1)OC)SCC)O)O
• Canonical SMILES: CCS[C@@H]1O[C@@H]2COC(O[C@@H]2[C@@H]([C@@H]1O)O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22O6S/c1-3-23-16-13(18)12(17)14-11(21-16)8-20-15(22-14)9-4-6-10(19-2)7-5-9/h4-7,11-18H,3,8H2,1-2H3/t11-,12-,13-,14+,15?,16+/m1/s1
• InChIKey: MBJNBNGPOLEMKC-BFTFSUECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8R,8aR)-6-(ethylsulfanyl)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: (4aR,6S,7R,8R,8aR)-6-(ethylsulfanyl)-2-(4-methoxyphenyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• Synonyms: Ethyl 4,6-O-[(4-Methoxyphenyl)methylene]-1-thio-β-D-galactopyranoside; Ethyl 4,6-(4-Methoxybenzylidene)-β-D-thiogalactopyranoside

Database IDs

• CAS Number: 311797-19-0
• PubChem SID: 162262795
• PubChem CID: 71316636

CALCULATED PROPERTIES

• Acid pKa: 12.612048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6820165
• LogD (pH = 7.4): 1.6820139
• Log P: 1.6820165
• Molar Refractivity: 84.9394 cm^3
• Polarizability: 34.41012 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid