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

• ChemBase ID: 182918
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C1([C@H](C(O[C@H]1OC)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CO[C@@H]1OC([C@@H](C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C27H24O8/c1-31-27-23(35-26(30)20-15-9-4-10-16-20)22(34-25(29)19-13-7-3-8-14-19)21(33-27)17-32-24(28)18-11-5-2-6-12-18/h2-16,21-23,27H,17H2,1H3/t21?,22-,23?,27+/m0/s1
• InChIKey: XJKNQPQTQXKNOC-BGCDZSTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238828
• PubChem CID: 56763488

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.826822
• LogD (pH = 7.4): 5.826822
• Log P: 5.826822
• Molar Refractivity: 124.1781 cm^3
• Polarizability: 48.991776 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds