(2R,3R,4R,5S)-4,5-bis(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate

• ChemBase ID: 178246
• Molecular Formular: C34H28O9
• Molecular Mass: 580.58072
• Monoisotopic Mass: 580.17333248
• SMILES: [C@]1([C@@H]([C@H](O[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1)(C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@]1(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H28O9/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25/h2-21,27-28,33H,22H2,1H3/t27-,28-,33+,34-/m1/s1
• InChIKey: QJZSLTLDMBDKOU-VBHQRPIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-4,5-bis(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
• IUPAC Traditional name: (2R,3R,4R,5S)-4,5-bis(benzoyloxy)-2-[(benzoyloxy)methyl]-4-methyloxolan-3-yl benzoate
• Synonyms: 2-C-Methyl-β-D-ribofuranose 1,2,3,5-Tetrabenzoate; 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose

Database IDs

• CAS Number: 15397-15-6
• PubChem SID: 164234156
• PubChem CID: 10875560

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.959572
• LogD (pH = 7.4): 7.959572
• Log P: 7.959572
• Molar Refractivity: 153.8871 cm^3
• Polarizability: 60.45995 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; THF
• Apperance: White Solid
• Melting Point: 154-155°C

Safety Information

• Storage Condition: -20°C Freezer