(2S,4S,5R)-2,3-bis(benzoyloxy)-5-hydroxy-6-methyloxan-4-yl benzoate

• ChemBase ID: 178898
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C1([C@H]([C@H](C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)C
• Canonical SMILES: CC1O[C@@H](OC(=O)c2ccccc2)C([C@@H]([C@@H]1O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H24O8/c1-17-21(28)22(33-24(29)18-11-5-2-6-12-18)23(34-25(30)19-13-7-3-8-14-19)27(32-17)35-26(31)20-15-9-4-10-16-20/h2-17,21-23,27-28H,1H3/t17?,21-,22+,23?,27+/m1/s1
• InChIKey: KQGJMQCLDRXSBI-JSYRWFCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2,3-bis(benzoyloxy)-5-hydroxy-6-methyloxan-4-yl benzoate
• IUPAC Traditional name: (2S,4S,5R)-2,3-bis(benzoyloxy)-5-hydroxy-6-methyloxan-4-yl benzoate
• Synonyms: 6-Deoxy-α-L-galactopyranose 1,2,3-Tribenzoate; 1,2,3-Tri-O-benzoyl-α-L-fucopyranose

Database IDs

• CAS Number: 132867-76-6
• PubChem SID: 164234808
• PubChem CID: 71752679

CALCULATED PROPERTIES

• Acid pKa: 13.104243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.6002703
• LogD (pH = 7.4): 5.6002693
• Log P: 5.6002703
• Molar Refractivity: 123.8457 cm^3
• Polarizability: 48.920647 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Foam

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Freezer