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

• ChemBase ID: 219969
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCOC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H27NO6/c1-12-14(10-17(23)22-8-9-25-4)20(24)27-19-13-6-7-21(2,3)28-15(13)11-16(26-5)18(12)19/h11H,6-10H2,1-5H3,(H,22,23)
• InChIKey: VALOLJGUDXVYOJ-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-methoxyethyl)acetamide
• IUPAC Traditional name: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164275879
• PubChem CID: 17571835

CALCULATED PROPERTIES

• Acid pKa: 14.555181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8386558
• LogD (pH = 7.4): 1.8386558
• Log P: 1.8386558
• Molar Refractivity: 104.1105 cm^3
• Polarizability: 40.28694 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds