3,4-bis(benzoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl benzoate

• ChemBase ID: 131429
• Molecular Formular: C27H22O8
• Molecular Mass: 474.45878
• Monoisotopic Mass: 474.13146766
• SMILES: c1ccc(cc1)C(=O)OC1C2COC(O2)C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1C(OC(=O)c2ccccc2)C2OCC(C1OC(=O)c1ccccc1)O2
• InChI: InChI=1S/C27H22O8/c28-24(17-10-4-1-5-11-17)33-21-20-16-31-27(32-20)23(35-26(30)19-14-8-3-9-15-19)22(21)34-25(29)18-12-6-2-7-13-18/h1-15,20-23,27H,16H2
• InChIKey: PUALUCOESOGESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(benzoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl benzoate
• IUPAC Traditional name: 3,4-bis(benzoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl benzoate
• Synonyms: 1,6-Anhydro-β-D-glucose 2,3,4-tribenzoate

Database IDs

• CAS Number: 23567-05-7
• PubChem SID: 162225707
• PubChem CID: 219726

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.715064
• LogD (pH = 7.4): 5.715064
• Log P: 5.715064
• Molar Refractivity: 121.8793 cm^3
• Polarizability: 48.272186 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter