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

• ChemBase ID: 184096
• Molecular Formular: C24H30O12
• Molecular Mass: 510.4878
• Monoisotopic Mass: 510.1737264
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(cc(C(=O)CC)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)O[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/C24H30O12/c1-7-17(29)16-8-9-18(19(10-16)30-6)35-24-23(34-15(5)28)22(33-14(4)27)21(32-13(3)26)20(36-24)11-31-12(2)25/h8-10,20-24H,7,11H2,1-6H3/t20-,21-,22+,23-,24-/m1/s1
• InChIKey: PRGWPEPFIYKYJJ-GNADVCDUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240006
• PubChem CID: 16395884

CALCULATED PROPERTIES

• Acid pKa: 16.69531
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.2666261
• LogD (pH = 7.4): 1.2666261
• Log P: 1.2666261
• Molar Refractivity: 118.2822 cm^3
• Polarizability: 48.18232 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds