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

• ChemBase ID: 216736
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCC(=O)O
• InChI: InChI=1S/C20H23NO7/c1-10-11(2)19(25)27-18-12-5-6-20(3,4)28-13(12)7-14(17(10)18)26-9-15(22)21-8-16(23)24/h7H,5-6,8-9H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: JUAOXXNCKVSNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272646
• PubChem CID: 8016308

CALCULATED PROPERTIES

• Acid pKa: 2.8286517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.89861643
• LogD (pH = 7.4): -1.7744606
• Log P: 1.7172711
• Molar Refractivity: 98.9698 cm^3
• Polarizability: 38.3307 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds