(2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 220501
• Molecular Formular: C25H27NO8
• Molecular Mass: 469.48378
• Monoisotopic Mass: 469.17366683
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](CO)CCC1)cc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(cc1OC)OC)/C2=O
• InChI: InChI=1S/C25H27NO8/c1-30-19-12-22(32-3)21(31-2)9-15(19)10-23-25(29)18-7-6-17(11-20(18)34-23)33-14-24(28)26-8-4-5-16(26)13-27/h6-7,9-12,16,27H,4-5,8,13-14H2,1-3H3/b23-10-/t16-/m0/s1
• InChIKey: JXLMHDDUTZTWCK-CUOULEQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164276411
• PubChem CID: 17572302

CALCULATED PROPERTIES

• Acid pKa: 15.078869
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4654446
• LogD (pH = 7.4): 1.4654446
• Log P: 1.4654446
• Molar Refractivity: 124.1028 cm^3
• Polarizability: 47.558605 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds