(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2-phenylethyl acetate

• ChemBase ID: 305948
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1cccc(c1)[C@H]([C@H]([C@@H]1OC(=O)C=CC1)OC(=O)C)O
• Canonical SMILES: CC(=O)O[C@H]([C@@H](c1ccccc1)O)[C@H]1CC=CC(=O)O1
• InChI: InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1
• InChIKey: ZBNYDADZMLZTAX-YUELXQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-hydroxy-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2-phenylethyl acetate
• IUPAC Traditional name: (1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl acetate
• Synonyms: Goniodiol 7-acetate

Database IDs

• CAS Number: 96422-53-6

CALCULATED PROPERTIES

• Acid pKa: 13.36407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7899725
• LogD (pH = 7.4): 1.7899721
• Log P: 1.7899725
• Molar Refractivity: 71.3617 cm^3
• Polarizability: 28.1107 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder