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

• ChemBase ID: 220441
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(C)C)c(=O)o2
• InChI: InChI=1S/C22H29NO5/c1-12(2)11-23-18(24)9-15-13(3)19-17(26-6)10-16-14(20(19)27-21(15)25)7-8-22(4,5)28-16/h10,12H,7-9,11H2,1-6H3,(H,23,24)
• InChIKey: DYMPYQNASJLASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276351
• PubChem CID: 17572249

CALCULATED PROPERTIES

• Acid pKa: 14.648382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1299345
• LogD (pH = 7.4): 3.1299345
• Log P: 3.1299345
• Molar Refractivity: 106.8112 cm^3
• Polarizability: 41.407192 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds