(2S,3R,4S,5S,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane

• ChemBase ID: 168762
• Molecular Formular: C40H48O9S
• Molecular Mass: 704.86872
• Monoisotopic Mass: 704.30190412
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccc(cc1)OC)SCC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• Canonical SMILES: CCS[C@@H]1O[C@@H](COCc2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• InChI: InChI=1S/C40H48O9S/c1-6-50-40-39(48-26-31-13-21-35(44-5)22-14-31)38(47-25-30-11-19-34(43-4)20-12-30)37(46-24-29-9-17-33(42-3)18-10-29)36(49-40)27-45-23-28-7-15-32(41-2)16-8-28/h7-22,36-40H,6,23-27H2,1-5H3/t36-,37+,38+,39-,40+/m1/s1
• InChIKey: NHYMZFORYVUSEA-PLLMGOPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane
• Synonyms: Ethyl Tetra-O-(4-methoxybenzyl)-β-D-thiogalactopyranoside

Database IDs

• PubChem SID: 162262894
• PubChem CID: 22885287

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 7.514322
• LogD (pH = 7.4): 7.514322
• Log P: 7.514322
• Molar Refractivity: 194.9006 cm^3
• Polarizability: 77.067665 Å^3
• Polar Surface Area: 83.07 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Water
• Apperance: White Crystalline Solid
• Melting Point: 67-69°C