(2R,3R,4S,5S,6S)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydroxy-6-methoxyoxan-3-yl benzoate

• ChemBase ID: 184610
• Molecular Formular: C28H26O9
• Molecular Mass: 506.50064
• Monoisotopic Mass: 506.15768241
• SMILES: [C@@H]1([C@H]([C@H]([C@H](O[C@@H]1OC)COC(=O)c1ccccc1)OC(=O)c1ccccc1)O)OC(=O)c1ccccc1
• Canonical SMILES: CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)O)OC(=O)c1ccccc1
• InChI: InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)22(29)23(36-26(31)19-13-7-3-8-14-19)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22+,23+,24+,28+/m1/s1
• InChIKey: FAZUIGXOWOIOEH-HOZMCVABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6S)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydroxy-6-methoxyoxan-3-yl benzoate
• IUPAC Traditional name: (2R,3R,4S,5S,6S)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydroxy-6-methoxyoxan-3-yl benzoate

Database IDs

• PubChem SID: 164240520
• PubChem CID: 16396030

CALCULATED PROPERTIES

• Acid pKa: 12.919499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.196487
• LogD (pH = 7.4): 5.1964855
• Log P: 5.196487
• Molar Refractivity: 130.1406 cm^3
• Polarizability: 51.4751 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds