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

• ChemBase ID: 178903
• Molecular Formular: C35H28O11
• Molecular Mass: 624.59022
• Monoisotopic Mass: 624.16316172
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1OC(OC(=O)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C35H28O11/c1-41-34(40)28-26(42-30(36)22-14-6-2-7-15-22)27(43-31(37)23-16-8-3-9-17-23)29(44-32(38)24-18-10-4-11-19-24)35(45-28)46-33(39)25-20-12-5-13-21-25/h2-21,26-29,35H,1H3/t26-,27-,28-,29+,35?/m0/s1
• InChIKey: YCSADDLHGRKXCS-NPWNUQMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis(benzoyloxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R)-3,4,5,6-tetrakis(benzoyloxy)oxane-2-carboxylate
• Synonyms: Methyl(benzoyl-2,3,4-tri-O-benzoyl-D-glucopyranoside)uronate; 2,3,4-Tri-O-benzoyl-D-glucuronic Acid Methyl Ester

Database IDs

• CAS Number: 201789-32-4
• PubChem SID: 164234813
• PubChem CID: 11758629

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.5148287
• LogD (pH = 7.4): 7.5148287
• Log P: 7.5148287
• Molar Refractivity: 159.8479 cm^3
• Polarizability: 63.11376 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

Safety Information

• Storage Warning: Acid Sensitive, Temperature Sensitive