[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-propanoylphenoxy)oxan-2-yl]methyl acetate

• ChemBase ID: 192110
• Molecular Formular: C23H28O11
• Molecular Mass: 480.46182
• Monoisotopic Mass: 480.16316172
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(C(=O)CC)cccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCC(=O)c1ccccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H28O11/c1-6-17(28)16-9-7-8-10-18(16)33-23-22(32-15(5)27)21(31-14(4)26)20(30-13(3)25)19(34-23)11-29-12(2)24/h7-10,19-23H,6,11H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
• InChIKey: DAYURJPHLJIOCM-XNBWIAOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-propanoylphenoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(2-propanoylphenoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164248020
• PubChem CID: 16397789

CALCULATED PROPERTIES

• Acid pKa: 16.161564
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4242975
• LogD (pH = 7.4): 1.4242975
• Log P: 1.4242975
• Molar Refractivity: 111.819 cm^3
• Polarizability: 45.626553 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds