3-[2H-1,3-benzodioxol-5-yl(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 184818
• Molecular Formular: C26H16O8
• Molecular Mass: 456.40044
• Monoisotopic Mass: 456.08451747
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2ccccc2c(c1[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2
• InChIKey: RRHGSCFLDXVUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2H-1,3-benzodioxol-5-yl(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-[2H-1,3-benzodioxol-5-yl(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

Database IDs

• PubChem SID: 164240728
• PubChem CID: 54688868

CALCULATED PROPERTIES

• Acid pKa: 5.485812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6395621
• LogD (pH = 7.4): -0.07714758
• Log P: 2.9864883
• Molar Refractivity: 119.6033 cm^3
• Polarizability: 45.8271 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds