[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate

• ChemBase ID: 304220
• Molecular Formular: C26H32O13
• Molecular Mass: 552.52448
• Monoisotopic Mass: 552.18429108
• SMILES: c1c(c(c(cc1CC=C)OC)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: C=CCc1cc(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C26H32O13/c1-8-9-18-10-19(32-7)22(34-14(3)28)20(11-18)38-26-25(37-17(6)31)24(36-16(5)30)23(35-15(4)29)21(39-26)12-33-13(2)27/h8,10-11,21,23-26H,1,9,12H2,2-7H3/t21-,23-,24+,25-,26-/m1/s1
• InChIKey: JGAQXGYZQUYUIR-XDXGNBCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.7142745
• LogD (pH = 7.4): 1.7142745
• Log P: 1.7142745
• Molar Refractivity: 128.6722 cm^3
• Polarizability: 52.322224 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder