(2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate

• ChemBase ID: 176543
• Molecular Formular: C23H26O6S
• Molecular Mass: 430.51394
• Monoisotopic Mass: 430.14500955
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)Sc1ccccc1)OCc1ccccc1)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@H]1OC(=O)C)OCc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C23H26O6S/c1-15-20(28-16(2)24)21(29-17(3)25)22(26-14-18-10-6-4-7-11-18)23(27-15)30-19-12-8-5-9-13-19/h4-13,15,20-23H,14H2,1-3H3/t15-,20-,21+,22+,23-/m0/s1
• InChIKey: OESKCJVZEVEFLO-JAGQFSKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-4-(acetyloxy)-5-(benzyloxy)-2-methyl-6-(phenylsulfanyl)oxan-3-yl acetate
• Synonyms: Phenyl 6-Deoxy-2-O-(phenylmethyl)-1-thio-α-L-mannopyranoside Diacetate; Phenyl 3,4-Di-O-acetyl-α-O-benzyl-1-thio-α-L-rhamnopyranoside

Database IDs

• CAS Number: 849938-20-1
• PubChem SID: 164232453
• PubChem CID: 46782732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0962224
• LogD (pH = 7.4): 4.0962224
• Log P: 4.0962224
• Molar Refractivity: 112.8431 cm^3
• Polarizability: 45.424473 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White
• Melting Point: 95-97°C