N-[3-(1-hydroxyethyl)phenyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220164
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(C(O)C)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cccc(c1)C(O)C)c(=O)o2
• InChI: InChI=1S/C26H29NO6/c1-14-19(12-22(29)27-17-8-6-7-16(11-17)15(2)28)25(30)32-24-18-9-10-26(3,4)33-20(18)13-21(31-5)23(14)24/h6-8,11,13,15,28H,9-10,12H2,1-5H3,(H,27,29)
• InChIKey: VVCLVLXUSFSNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-hydroxyethyl)phenyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[3-(1-hydroxyethyl)phenyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276074
• PubChem CID: 17572001

CALCULATED PROPERTIES

• Acid pKa: 10.874884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5524232
• LogD (pH = 7.4): 3.5522797
• Log P: 3.5524251
• Molar Refractivity: 125.8601 cm^3
• Polarizability: 47.91997 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds