2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

• ChemBase ID: 219144
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)N[C@@H]([C@H](CC)C)CO)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C18H23NO6/c1-4-9(2)13(8-20)19-16(23)7-12-10(3)17-14(22)5-11(21)6-15(17)25-18(12)24/h5-6,9,13,20-22H,4,7-8H2,1-3H3,(H,19,23)/t9-,13+/m0/s1
• InChIKey: GPZFINXECJSGBL-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

Database IDs

• PubChem SID: 164275054
• PubChem CID: 16409063

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4653559
• LogD (pH = 7.4): 1.1626289
• Log P: 1.4707713
• Molar Refractivity: 91.4425 cm^3
• Polarizability: 35.371136 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds