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

• ChemBase ID: 178237
• Molecular Formular: C34H28O9
• Molecular Mass: 580.58072
• Monoisotopic Mass: 580.17333248
• SMILES: [C@@H]1([C@@H](C([C@@H](C(O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: C[C@@H]1OC(OC(=O)c2ccccc2)[C@H](C([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H28O9/c1-22-27(40-30(35)23-14-6-2-7-15-23)28(41-31(36)24-16-8-3-9-17-24)29(42-32(37)25-18-10-4-11-19-25)34(39-22)43-33(38)26-20-12-5-13-21-26/h2-22,27-29,34H,1H3/t22-,27-,28?,29-,34?/m0/s1
• InChIKey: RLJCRSFLYYQNAK-DLKXGLFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,6S)-3,4,5-tris(benzoyloxy)-6-methyloxan-2-yl benzoate
• IUPAC Traditional name: (3S,5S,6S)-3,4,5-tris(benzoyloxy)-6-methyloxan-2-yl benzoate
• Synonyms: 1,2,3,4-Tetra-O-benzoyl-L-fucose; 6-Deoxy-L-galactopyranose 1,2,3,4-Tetrabenzoate; 1,2,3,4-Tetra-O-benzoyl-L-fucopyranose

Database IDs

• CAS Number: 140223-15-0
• PubChem SID: 164234147
• PubChem CID: 71752400

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.095571
• LogD (pH = 7.4): 8.095571
• Log P: 8.095571
• Molar Refractivity: 153.6677 cm^3
• Polarizability: 60.45993 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 165-170°C

Safety Information

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