2-{2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 216620
• Molecular Formular: C22H26N2O8
• Molecular Mass: 446.45044
• Monoisotopic Mass: 446.1689158
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H26N2O8/c1-11-12(2)21(29)31-20-13-5-6-22(3,4)32-14(13)7-15(19(11)20)30-10-17(26)23-8-16(25)24-9-18(27)28/h7H,5-6,8-10H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: BOLPOSIDHHGXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164272530
• PubChem CID: 16406888

CALCULATED PROPERTIES

• Acid pKa: 3.3192961
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5525401
• LogD (pH = 7.4): -2.8099616
• Log P: 0.6119879
• Molar Refractivity: 111.7733 cm^3
• Polarizability: 43.276066 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds