(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 227533
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: C\1(=C/c2cc(c(cc2)O)O)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc(c(c1)O)O)/C2=O
• InChI: InChI=1S/C18H16O5/c1-22-16-8-11-7-12(18(21)13(11)9-17(16)23-2)5-10-3-4-14(19)15(20)6-10/h3-6,8-9,19-20H,7H2,1-2H3/b12-5-
• InChIKey: MYIRKKOWEWWNJD-XGICHPGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

Database IDs

• PubChem SID: 164283443
• PubChem CID: 71754662

CALCULATED PROPERTIES

• Acid pKa: 8.979722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9683864
• LogD (pH = 7.4): 2.957322
• Log P: 2.9685295
• Molar Refractivity: 86.7603 cm^3
• Polarizability: 32.692936 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds