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

• ChemBase ID: 174171
• Molecular Formular: C36H38O7S
• Molecular Mass: 614.74772
• Monoisotopic Mass: 614.23382456
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@@H]1OC(OC2)c1ccccc1)Sc1ccc(cc1)C)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H](OCc2ccc(cc2)OC)[C@H](Sc2ccc(cc2)C)O[C@H]2[C@@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C36H38O7S/c1-24-9-19-30(20-10-24)44-36-34(40-22-26-13-17-29(38-3)18-14-26)33(39-21-25-11-15-28(37-2)16-12-25)32-31(42-36)23-41-35(43-32)27-7-5-4-6-8-27/h4-20,31-36H,21-23H2,1-3H3/t31-,32+,33+,34-,35?,36+/m1/s1
• InChIKey: XDMDBBNGQIOPHS-ZFRXJSGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-[(4-methylphenyl)sulfanyl]-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-methylphenyl)sulfanyl]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine
• Synonyms: 4-Methylphenyl 2,3-Bis-O-[(4-methoxyphenyl)methyl]-4,6-O-(phenylmethylene)-1-thio-β-D-galactopyranoside; 4-Methylphenyl 4,6-O-Benzylidene-2,3-di-O-(4-methoxybenzyl)-β-D-thiogalactopyranoside

Database IDs

• CAS Number: 1293922-41-4
• PubChem SID: 164230081
• PubChem CID: 71750545

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.8978195
• LogD (pH = 7.4): 7.8978195
• Log P: 7.8978195
• Molar Refractivity: 170.2988 cm^3
• Polarizability: 67.51827 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 127-129°C