(2R,3R,4R,5R)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]-2-methoxyoxolan-3-yl 4-chlorobenzoate

• ChemBase ID: 174389
• Molecular Formular: C27H21Cl3O8
• Molecular Mass: 579.80984
• Monoisotopic Mass: 578.03020067
• SMILES: [C@@H]1(OC(=O)c2ccc(cc2)Cl)[C@H](O[C@H]([C@@H]1OC(=O)c1ccc(cc1)Cl)OC)COC(=O)c1ccc(cc1)Cl
• Canonical SMILES: CO[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl)COC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H21Cl3O8/c1-34-27-23(38-26(33)17-6-12-20(30)13-7-17)22(37-25(32)16-4-10-19(29)11-5-16)21(36-27)14-35-24(31)15-2-8-18(28)9-3-15/h2-13,21-23,27H,14H2,1H3/t21-,22-,23-,27-/m1/s1
• InChIKey: QWARYRHSAZOBMO-DVAKJLRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]-2-methoxyoxolan-3-yl 4-chlorobenzoate
• IUPAC Traditional name: (2R,3R,4R,5R)-4-(4-chlorobenzoyloxy)-5-[(4-chlorobenzoyloxy)methyl]-2-methoxyoxolan-3-yl 4-chlorobenzoate
• Synonyms: Methyl Tris(4-chlorobenzoate) β-D-Ribofuranoside; p-Chlorobenzoic Acid Triester with Methyl β-D-Ribofuranoside; Methyl 2,3,5-Tri-O-p-chlorobenzoyl-β-D-ribofuranoside

Database IDs

• CAS Number: 29755-00-8
• PubChem SID: 164230299
• PubChem CID: 15934095

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.6389556
• LogD (pH = 7.4): 7.6389556
• Log P: 7.6389556
• Molar Refractivity: 138.5925 cm^3
• Polarizability: 54.762066 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 110-112°C

Safety Information

• Storage Condition: -20°C Freezer