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

• ChemBase ID: 209166
• Molecular Formular: C18H12O6
• Molecular Mass: 324.28428
• Monoisotopic Mass: 324.0633881
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C18H12O6/c1-10(19)23-12-3-4-13-15(8-12)24-17(18(13)20)7-11-2-5-14-16(6-11)22-9-21-14/h2-8H,9H2,1H3/b17-7-
• InChIKey: PYZOZKKUKGNTFZ-IDUWFGFVSA-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 acetate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl acetate

Database IDs

• PubChem SID: 164265076
• PubChem CID: 1785757

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4327688
• LogD (pH = 7.4): 2.4327688
• Log P: 2.4327688
• Molar Refractivity: 83.9456 cm^3
• Polarizability: 32.203617 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds