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

• ChemBase ID: 176670
• Molecular Formular: C18H22O7S
• Molecular Mass: 382.42808
• Monoisotopic Mass: 382.10862404
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)Sc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)Sc1ccccc1
• InChI: InChI=1S/C18H22O7S/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3/t10-,15-,16+,17+,18-/m0/s1
• InChIKey: YPJGKQRQWRZEKO-VVRBALCJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108740-74-5
• PubChem SID: 164232580
• PubChem CID: 11188229

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.169748
• LogD (pH = 7.4): 2.169748
• Log P: 2.169748
• Molar Refractivity: 92.6308 cm^3
• Polarizability: 37.829178 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 106-109°C