(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227387
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: C\1(=C/c2cc3c(OCCO3)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc3c(c1)OCCO3)/C2=O
• InChI: InChI=1S/C20H18O5/c1-22-17-10-13-9-14(20(21)15(13)11-18(17)23-2)7-12-3-4-16-19(8-12)25-6-5-24-16/h3-4,7-8,10-11H,5-6,9H2,1-2H3/b14-7-
• InChIKey: OZCYRGJGENFECA-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164283297
• PubChem CID: 71754517

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0887926
• LogD (pH = 7.4): 3.0887926
• Log P: 3.0887926
• Molar Refractivity: 93.7559 cm^3
• Polarizability: 35.78699 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds