(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-methoxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208466
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C18H14O5/c1-10-13(20-2)6-4-12-17(19)16(23-18(10)12)8-11-3-5-14-15(7-11)22-9-21-14/h3-8H,9H2,1-2H3/b16-8-
• InChIKey: RTZCFHLLJRGSOP-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-methoxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-methoxy-7-methyl-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264376
• PubChem CID: 1783943

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.181258
• LogD (pH = 7.4): 3.181258
• Log P: 3.181258
• Molar Refractivity: 84.3176 cm^3
• Polarizability: 32.030262 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds