3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 304921
• Molecular Formular: C28H39NO4
• Molecular Mass: 453.61356
• Monoisotopic Mass: 453.28790873
• SMILES: c1cc(ccc1O)c1cn(c(=O)c(c1O)[C@@H]1CC[C@H]([C@@H](O1)/C(=C/[C@H](C)C[C@@H](C)CC)/C)C)C
• Canonical SMILES: CC[C@@H](C[C@H](/C=C(/[C@@H]1O[C@@H](CC[C@H]1C)c1c(O)c(cn(c1=O)C)c1ccc(cc1)O)\C)C)C
• InChI: InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
• InChIKey: FVYDVAOTXPELMH-SPRAOHHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
• Synonyms: Sambutoxin

Database IDs

• CAS Number: 160047-56-3

CALCULATED PROPERTIES

• Acid pKa: 9.124534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.860093
• LogD (pH = 7.4): 5.852112
• Log P: 5.8601956
• Molar Refractivity: 134.6486 cm^3
• Polarizability: 51.856415 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5