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

• ChemBase ID: 178899
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: [C@@H]1([C@@H](C([C@@H](C(O1)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: C[C@@H]1OC(O)[C@H](C([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H24O8/c1-17-21(33-24(28)18-11-5-2-6-12-18)22(34-25(29)19-13-7-3-8-14-19)23(27(31)32-17)35-26(30)20-15-9-4-10-16-20/h2-17,21-23,27,31H,1H3/t17-,21-,22?,23-,27?/m0/s1
• InChIKey: UTEZHORWKBBBND-IIOKKEPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 485821-70-3
• PubChem SID: 164234809
• PubChem CID: 71752680

CALCULATED PROPERTIES

• Acid pKa: 11.320571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.60027
• LogD (pH = 7.4): 5.6002183
• Log P: 5.6002703
• Molar Refractivity: 123.8457 cm^3
• Polarizability: 48.920914 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: Store in Freezer