(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl methanesulfonate

• ChemBase ID: 208212
• Molecular Formular: C20H20O8S
• Molecular Mass: 420.433
• Monoisotopic Mass: 420.0878886
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OS(=O)(=O)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OS(=O)(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C20H20O8S/c1-11-14(28-29(5,22)23)7-6-13-18(21)15(27-19(11)13)8-12-9-16(24-2)20(26-4)17(10-12)25-3/h6-10H,1-5H3/b15-8-
• InChIKey: ISVQTYDKLJLPQJ-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264122
• PubChem CID: 1783058

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3449817
• LogD (pH = 7.4): 2.3449817
• Log P: 2.3449817
• Molar Refractivity: 106.2105 cm^3
• Polarizability: 41.36711 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds