4-hydroxy-3-(4-methoxybenzoyl)-1',3'-dihydro-5H-spiro[furan-2,2'-indene]-1',3',5-trione

• ChemBase ID: 190574
• Molecular Formular: C20H12O7
• Molecular Mass: 364.30508
• Monoisotopic Mass: 364.05830272
• SMILES: C12(C(=C(C(=O)O2)O)C(=O)c2ccc(cc2)OC)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)OC21C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C20H12O7/c1-26-11-8-6-10(7-9-11)15(21)14-16(22)19(25)27-20(14)17(23)12-4-2-3-5-13(12)18(20)24/h2-9,22H,1H3
• InChIKey: AQCMCCUOTNAPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(4-methoxybenzoyl)-1',3'-dihydro-5H-spiro[furan-2,2'-indene]-1',3',5-trione
• IUPAC Traditional name: 4-hydroxy-3-(4-methoxybenzoyl)spiro[furan-2,2'-indene]-1',3',5-trione

Database IDs

• PubChem SID: 164246484
• PubChem CID: 5915032

CALCULATED PROPERTIES

• Acid pKa: 7.259393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1255805
• LogD (pH = 7.4): 1.7562494
• Log P: 2.1330712
• Molar Refractivity: 93.0999 cm^3
• Polarizability: 35.25267 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds