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

• ChemBase ID: 222937
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2O)O
• InChI: InChI=1S/C17H14O6/c1-21-12-6-3-9(7-13(12)22-2)8-14-15(19)10-4-5-11(18)16(20)17(10)23-14/h3-8,18,20H,1-2H3/b14-8-
• InChIKey: DPGPKFVTLCJYMW-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278847
• PubChem CID: 39733987

CALCULATED PROPERTIES

• Acid pKa: 7.866165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2779508
• LogD (pH = 7.4): 2.1532502
• Log P: 2.2798011
• Molar Refractivity: 83.9345 cm^3
• Polarizability: 31.55701 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds