4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)[4-(propan-2-yl)phenyl]methyl]-2H-chromen-2-one

• ChemBase ID: 183923
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1ccc(cc1)C(C)C
• Canonical SMILES: O=c1oc2ccccc2c(c1[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)C(C)C)O
• InChI: InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
• InChIKey: HJFQCLUSKVFGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)[4-(propan-2-yl)phenyl]methyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-isopropylphenyl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164239833
• PubChem CID: 54677783

CALCULATED PROPERTIES

• Acid pKa: 5.85691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.440028
• LogD (pH = 7.4): 2.2268622
• Log P: 4.608264
• Molar Refractivity: 128.0272 cm^3
• Polarizability: 48.765423 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds