(2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate

• ChemBase ID: 304340
• Molecular Formular: C27H34O14
• Molecular Mass: 582.55046
• Monoisotopic Mass: 582.19485577
• SMILES: c1(c(c(cc(c1)/C=C/COC(=O)C)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC
• Canonical SMILES: COc1cc(/C=C/COC(=O)C)cc(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC
• InChI: InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1
• InChIKey: KEQKIMKYTIOSCP-WSUMOVQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)prop-2-en-1-yl acetate
• Synonyms: NPD; Syringin pentaacetate

Database IDs

• CAS Number: 92233-55-1

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.1344628
• LogD (pH = 7.4): 1.1344628
• Log P: 1.1344628
• Molar Refractivity: 136.0017 cm^3
• Polarizability: 54.968807 Å^3
• Polar Surface Area: 168.42 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder