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

• ChemBase ID: 181416
• Molecular Formular: C28H26O9
• Molecular Mass: 506.50064
• Monoisotopic Mass: 506.15768241
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)COC(=O)c1ccccc1)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)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: WXFFEILSURAFKL-SHHGKLNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237326
• PubChem CID: 12897832

CALCULATED PROPERTIES

• Acid pKa: 13.019907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.196487
• LogD (pH = 7.4): 5.196486
• 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