(2R,3S,4R)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl benzoate

• ChemBase ID: 301552
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: [C@H]1(C=CO[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@H](OC=C[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C27H22O7/c28-25(19-10-4-1-5-11-19)32-18-23-24(34-27(30)21-14-8-3-9-15-21)22(16-17-31-23)33-26(29)20-12-6-2-7-13-20/h1-17,22-24H,18H2/t22-,23-,24+/m1/s1
• InChIKey: OZFFEFRJEYIEGH-SMIHKQSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl benzoate
• IUPAC Traditional name: (2R,3S,4R)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-3-yl benzoate
• Synonyms: 1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol tribenzoate; (2R,3S,4R)-2-(Benzoyloxymethyl)-3,4-dihydro-2H-pyran-3,4-diyl dibenzoate; 3,4,6-Tri-O-benzoyl-D-glucal

Database IDs

• CAS Number: 13322-90-2
• MDL Number: MFCD00061643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8485594
• LogD (pH = 7.4): 5.8485594
• Log P: 5.8485594
• Molar Refractivity: 123.2451 cm^3
• Polarizability: 48.035034 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%