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

• ChemBase ID: 216654
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)c(C)cc(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C19H18O6/c1-10-5-12(20)9-13-17(10)18(21)14(25-13)6-11-7-15(22-2)19(24-4)16(8-11)23-3/h5-9,20H,1-4H3/b14-6-
• InChIKey: ZMWJTBGYWPWPFS-NSIKDUERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272564
• PubChem CID: 8016247

CALCULATED PROPERTIES

• Acid pKa: 7.7767396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9368422
• LogD (pH = 7.4): 2.7880912
• Log P: 2.9391165
• Molar Refractivity: 93.458 cm^3
• Polarizability: 35.220108 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