(4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylbenzenesulfinyl)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine

• ChemBase ID: 174172
• Molecular Formular: C36H38O8S
• Molecular Mass: 630.74712
• Monoisotopic Mass: 630.22873918
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccccc1)S(=O)c1ccc(cc1)C)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CO[C@H]1[C@@H](OCc2ccc(cc2)OC)[C@H]2OC(OC[C@H]2O[C@H]1S(=O)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C36H38O8S/c1-24-9-19-30(20-10-24)45(37)36-34(41-22-26-13-17-29(39-3)18-14-26)33(40-21-25-11-15-28(38-2)16-12-25)32-31(43-36)23-42-35(44-32)27-7-5-4-6-8-27/h4-20,31-36H,21-23H2,1-3H3/t31-,32+,33+,34-,35?,36+,45?/m1/s1
• InChIKey: NXMQERRYNBQWBA-IHRSLCNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylbenzenesulfinyl)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• IUPAC Traditional name: (4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylbenzenesulfinyl)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• Synonyms: 4-Methylphenyl 4,6-O-Benzylidene-2,3-di-O-(4-methoxybenzyl)-β-D-thiogalactopyranoside S-Oxide

Database IDs

• PubChem SID: 164230082
• PubChem CID: 71750546

CALCULATED PROPERTIES

• Acid pKa: 17.267601
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.618729
• LogD (pH = 7.4): 6.618729
• Log P: 6.618729
• Molar Refractivity: 171.6705 cm^3
• Polarizability: 68.069084 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid