(6R,7R,8aS)-2-phenyl-6-(phenylsulfanyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 176523
• Molecular Formular: C19H20O5S
• Molecular Mass: 360.4241
• Monoisotopic Mass: 360.10314474
• SMILES: O1[C@@H]([C@H](O)C([C@H]2C1COC(O2)c1ccccc1)O)Sc1ccccc1
• Canonical SMILES: O[C@H]1[C@@H](Sc2ccccc2)OC2[C@H](C1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14?,15?,16-,17-,18?,19-/m1/s1
• InChIKey: BDNIQCYVYFGHSI-FCUBMCITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R,8aS)-2-phenyl-6-(phenylsulfanyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: (6R,7R,8aS)-2-phenyl-6-(phenylsulfanyl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• Synonyms: Phenyl 4,6-O-[(R)-Phenylmethylene]-1-thio-α-D-mannopyranoside; Phenyl 4,6-O-(Phenylmethylene)-1-thio-α-D-mannopyranoside; Phenyl 4,6-O-Benzylidene-1-thio-α-D-mannopyranoside

Database IDs

• CAS Number: 159407-19-9
• PubChem SID: 164232433
• PubChem CID: 46782730

CALCULATED PROPERTIES

• Acid pKa: 12.591447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9645412
• LogD (pH = 7.4): 2.9645383
• Log P: 2.9645412
• Molar Refractivity: 93.6036 cm^3
• Polarizability: 37.72554 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid