2-(2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 182313
• Molecular Formular: C21H24O8
• Molecular Mass: 404.41046
• Monoisotopic Mass: 404.14711773
• SMILES: c1(c(cc(c(c1)OC)OC)CC(=O)O)Cc1c(cc(c(c1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(Cc2cc(OC)c(cc2CC(=O)O)OC)c(cc1OC)CC(=O)O
• InChI: InChI=1S/C21H24O8/c1-26-16-6-12(14(10-20(22)23)8-18(16)28-3)5-13-7-17(27-2)19(29-4)9-15(13)11-21(24)25/h6-9H,5,10-11H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: AHTLWEDDKQKDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid

Database IDs

• PubChem SID: 164238223
• PubChem CID: 1351159

CALCULATED PROPERTIES

• Acid pKa: 3.2104874
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.149025
• LogD (pH = 7.4): -3.9767888
• Log P: 2.7098513
• Molar Refractivity: 104.2632 cm^3
• Polarizability: 40.23043 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds