4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-cyanooxolan-3-yl benzoate

• ChemBase ID: 106144
• Molecular Formular: C27H21NO7
• Molecular Mass: 471.45814
• Monoisotopic Mass: 471.13180202
• SMILES: O=C(OCC1OC(C#N)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2
• InChIKey: OFMYTVNDIRTGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-cyanooxolan-3-yl benzoate
• IUPAC Traditional name: 4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-cyanooxolan-3-yl benzoate
• Synonyms: 2,35-TRI-O-BENZOYL-β-D-RIBOFURANOSYL CYANIDE

Database IDs

• CAS Number: 23316-67-8
• PubChem SID: 162089009
• PubChem CID: 323654

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.295808
• LogD (pH = 7.4): 5.295808
• Log P: 5.295808
• Molar Refractivity: 123.2062 cm^3
• Polarizability: 48.143066 Å^3
• Polar Surface Area: 111.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02199472

Colorless resin.