5-hydroxy-3-(4-methoxyphenyl)-10-[4-(propan-2-yl)phenyl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227440
• Molecular Formular: C28H24O6
• Molecular Mass: 456.48656
• Monoisotopic Mass: 456.15728849
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(cc3)C(C)C)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H24O6/c1-15(2)16-4-6-17(7-5-16)20-12-24(30)34-23-13-22(29)26-27(31)21(14-33-28(26)25(20)23)18-8-10-19(32-3)11-9-18/h4-11,13-15,20,29H,12H2,1-3H3
• InChIKey: BNIFIOCMZQXQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-[4-(propan-2-yl)phenyl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-10-(4-isopropylphenyl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283350
• PubChem CID: 71754569

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1038933
• LogD (pH = 7.4): 6.0193043
• Log P: 6.1050878
• Molar Refractivity: 127.416 cm^3
• Polarizability: 48.96552 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds