(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 208960
• Molecular Formular: C26H20O9
• Molecular Mass: 476.4316
• Monoisotopic Mass: 476.11073222
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C26H20O9/c1-29-22-10-15(11-23(30-2)25(22)31-3)26(28)34-16-5-6-17-19(12-16)35-21(24(17)27)9-14-4-7-18-20(8-14)33-13-32-18/h4-12H,13H2,1-3H3/b21-9-
• InChIKey: ZPMVXOGRLTUGED-NKVSQWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164264870
• PubChem CID: 1808010

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.0139294
• LogD (pH = 7.4): 4.0139294
• Log P: 4.0139294
• Molar Refractivity: 124.0057 cm^3
• Polarizability: 47.50812 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds