(2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227856
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C/c2cc3c(c(c2)OC)OCO3)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cc(OC)c3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H18O6/c1-22-15-8-12-7-13(19(21)14(12)9-16(15)23-2)4-11-5-17(24-3)20-18(6-11)25-10-26-20/h4-6,8-9H,7,10H2,1-3H3/b13-4-
• InChIKey: WBAZZWWXGLBQIN-PQMHYQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one

Database IDs

• PubChem SID: 164283766
• PubChem CID: 71754974

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0412223
• LogD (pH = 7.4): 3.0412223
• Log P: 3.0412223
• Molar Refractivity: 95.0286 cm^3
• Polarizability: 36.481297 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds