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

• ChemBase ID: 218765
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC(C)C)c(=O)o2
• InChI: InChI=1S/C22H29NO5/c1-12(2)23-18(24)8-7-14-13(3)19-17(26-6)11-16-15(20(19)27-21(14)25)9-10-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24)
• InChIKey: RSFLPCACGOIDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274675
• PubChem CID: 16408713

CALCULATED PROPERTIES

• Acid pKa: 15.037849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1035821
• LogD (pH = 7.4): 3.103583
• Log P: 3.103583
• Molar Refractivity: 106.8354 cm^3
• Polarizability: 41.407288 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