methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-(ethylsulfanyl)oxane-2-carboxylate

• ChemBase ID: 168227
• Molecular Formular: C30H28O9S
• Molecular Mass: 564.60292
• Monoisotopic Mass: 564.14540348
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)SCC)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CCS[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C30H28O9S/c1-3-40-30-25(38-28(33)21-17-11-6-12-18-21)23(37-27(32)20-15-9-5-10-16-20)22(24(39-30)29(34)35-2)36-26(31)19-13-7-4-8-14-19/h4-18,22-25,30H,3H2,1-2H3/t22-,23-,24-,25+,30-/m0/s1
• InChIKey: SIKVBXANIMEERD-OPXFDBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-(ethylsulfanyl)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-(ethylsulfanyl)oxane-2-carboxylate
• Synonyms: Ethyl 1-Thio-β-D-glucopyranosiduronic Acid Methyl Ester Tribenzoate; Ethyl 2,3,4-Tri-O-benzoyl-β-D-thioglucopyranosiduronic Acid Methyl Ester

Database IDs

• CAS Number: 302965-09-9
• PubChem SID: 162262359
• PubChem CID: 71316459

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.6266766
• LogD (pH = 7.4): 6.6266766
• Log P: 6.6266766
• Molar Refractivity: 145.6951 cm^3
• Polarizability: 57.67795 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false