(2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane

• ChemBase ID: 176657
• Molecular Formular: C40H40O5S
• Molecular Mass: 632.8076
• Monoisotopic Mass: 632.25964538
• SMILES: O1[C@H]([C@H]([C@H]([C@H]([C@@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)CO[C@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2/t36-,37+,38+,39-,40+/m1/s1
• InChIKey: IKCMSYGNAFDJNX-PLLMGOPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(phenylsulfanyl)oxane
• Synonyms: Phenyl 2,3,4,6-Tetrakis-O-(phenylmethyl)-1-thio-β-D-galactopyranoside; Gal-β-SPh[2346Bn]; Phenyl 2,3,4,6-Tetra-O-benzyl-1-thio-β-D-galactopyranoside

Database IDs

• CAS Number: 74801-29-9
• PubChem SID: 164232567
• PubChem CID: 11104159

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 9.26986
• LogD (pH = 7.4): 9.26986
• Log P: 9.26986
• Molar Refractivity: 184.1752 cm^3
• Polarizability: 72.929146 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• H Acceptors: 5

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid