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

• ChemBase ID: 227421
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)O)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cc(O)c(c(c1)OC)O)/C2=O
• InChI: InChI=1S/C19H18O6/c1-23-15-8-11-7-12(18(21)13(11)9-16(15)24-2)4-10-5-14(20)19(22)17(6-10)25-3/h4-6,8-9,20,22H,7H2,1-3H3/b12-4-
• InChIKey: ALKWQYOVOSVLCN-QCDXTXTGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283331
• PubChem CID: 71754549

CALCULATED PROPERTIES

• Acid pKa: 9.323601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8107934
• LogD (pH = 7.4): 2.8057468
• Log P: 2.8108582
• Molar Refractivity: 93.2235 cm^3
• Polarizability: 35.228657 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds