2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase ID: 186110
• Molecular Formular: C24H19NO8
• Molecular Mass: 449.40956
• Monoisotopic Mass: 449.11106657
• SMILES: N1(OC(=O)c2cc(c3cc(=O)c4c(o3)cc(c(c4)C)C)c3c(c2)COCO3)C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)c1cc2COCOc2c(c1)c1cc(=O)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C24H19NO8/c1-12-5-16-18(26)9-20(32-19(16)6-13(12)2)17-8-14(7-15-10-30-11-31-23(15)17)24(29)33-25-21(27)3-4-22(25)28/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: JLJVAONRTJLTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 8-(6,7-dimethyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

Database IDs

• PubChem SID: 164242020
• PubChem CID: 42648540

CALCULATED PROPERTIES

• Acid pKa: 14.928707
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8780777
• LogD (pH = 7.4): 2.8780777
• Log P: 2.8780777
• Molar Refractivity: 115.7344 cm^3
• Polarizability: 43.721184 Å^3
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds