1,4-dimethyl (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanedioate

• ChemBase ID: 192686
• Molecular Formular: C25H23NO10
• Molecular Mass: 497.45082
• Monoisotopic Mass: 497.13219594
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@H](CC(=O)OC)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23NO10/c1-31-23(28)11-18(25(30)32-2)26-22(27)13-35-15-4-5-16-20(10-15)36-12-17(24(16)29)14-3-6-19-21(9-14)34-8-7-33-19/h3-6,9-10,12,18H,7-8,11,13H2,1-2H3,(H,26,27)/t18-/m0/s1
• InChIKey: CIBVHXMJGRHACL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)butanedioate
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamido)butanedioate

Database IDs

• PubChem SID: 164248596
• PubChem CID: 1784426

CALCULATED PROPERTIES

• Acid pKa: 11.228055
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.2844694
• LogD (pH = 7.4): 1.284413
• Log P: 1.2844701
• Molar Refractivity: 122.1164 cm^3
• Polarizability: 47.888363 Å^3
• Polar Surface Area: 135.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds