(2Z)-6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208989
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)O)cc(c1OC)OC
• InChI: InChI=1S/C19H18O6/c1-10-13(20)6-5-12-17(21)14(25-18(10)12)7-11-8-15(22-2)19(24-4)16(9-11)23-3/h5-9,20H,1-4H3/b14-7-
• InChIKey: PVQQXAIZQYVNCS-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264899
• PubChem CID: 1808111

CALCULATED PROPERTIES

• Acid pKa: 8.094976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9380217
• LogD (pH = 7.4): 2.8598459
• Log P: 2.9391165
• Molar Refractivity: 93.458 cm^3
• Polarizability: 35.220898 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds