2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

• ChemBase ID: 218450
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H25NO5/c1-5-11(2)17(9-23)22-20(24)7-16-13(4)15-6-14-12(3)10-26-18(14)8-19(15)27-21(16)25/h6,8,10-11,17,23H,5,7,9H2,1-4H3,(H,22,24)/t11-,17+/m0/s1
• InChIKey: OTTYLCPRZGJZJH-APPDUMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]acetamide

Database IDs

• PubChem SID: 164274360
• PubChem CID: 16408414

CALCULATED PROPERTIES

• Acid pKa: 14.521708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7504466
• LogD (pH = 7.4): 2.7504468
• Log P: 2.7504468
• Molar Refractivity: 101.363 cm^3
• Polarizability: 40.239067 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds