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

• ChemBase ID: 209676
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)O
• InChI: InChI=1S/C18H16O5/c1-10-13(19)6-5-12-17(20)16(23-18(10)12)9-11-4-7-14(21-2)15(8-11)22-3/h4-9,19H,1-3H3/b16-9-
• InChIKey: HOULNYCCAXFRNL-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265586
• PubChem CID: 1787262

CALCULATED PROPERTIES

• Acid pKa: 8.094996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.095693
• LogD (pH = 7.4): 3.0175204
• Log P: 3.096788
• Molar Refractivity: 86.9948 cm^3
• Polarizability: 32.685024 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds