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

• ChemBase ID: 219099
• Molecular Formular: C22H26N2O8
• Molecular Mass: 446.45044
• Monoisotopic Mass: 446.1689158
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(=O)NCC(=O)O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(=O)NCC(=O)O)c(=O)o2
• InChI: InChI=1S/C22H26N2O8/c1-11-13(7-16(25)23-9-17(26)24-10-18(27)28)21(29)31-20-12-5-6-22(2,3)32-14(12)8-15(30-4)19(11)20/h8H,5-7,9-10H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: CNBAZKBDTYAVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275009
• PubChem CID: 16409018

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6419135
• LogD (pH = 7.4): -3.0864737
• Log P: 0.25833148
• Molar Refractivity: 111.9551 cm^3
• Polarizability: 43.27647 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