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

• ChemBase ID: 219988
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CO)(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-12-14(9-17(25)23-21(2,3)11-24)20(26)28-19-13-7-8-22(4,5)29-15(13)10-16(27-6)18(12)19/h10,24H,7-9,11H2,1-6H3,(H,23,25)
• InChIKey: CDJFZLNNWUGSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275898
• PubChem CID: 17571853

CALCULATED PROPERTIES

• Acid pKa: 13.707047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.892681
• LogD (pH = 7.4): 1.8926809
• Log P: 1.8926811
• Molar Refractivity: 108.4163 cm^3
• Polarizability: 42.05078 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