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

• ChemBase ID: 192344
• Molecular Formular: C21H12O6
• Molecular Mass: 360.31638
• Monoisotopic Mass: 360.0633881
• SMILES: C12(C(=C(C(=O)O2)O)C(=O)/C=C/c2ccccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1OC2(C(=C1O)C(=O)/C=C/c1ccccc1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H12O6/c22-15(11-10-12-6-2-1-3-7-12)16-17(23)20(26)27-21(16)18(24)13-8-4-5-9-14(13)19(21)25/h1-11,23H/b11-10+
• InChIKey: VKDQKIUALXYYJG-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248254
• PubChem CID: 1120736

CALCULATED PROPERTIES

• Acid pKa: 7.569648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.221878
• LogD (pH = 7.4): 3.00121
• Log P: 3.225561
• Molar Refractivity: 96.7869 cm^3
• Polarizability: 36.2176 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds