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

• ChemBase ID: 227837
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c12c(c3c(OC(=O)CC3C(C)C)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)C(C)C
• InChI: InChI=1S/C22H20O6/c1-11(2)14-8-18(24)28-17-9-16(23)20-21(25)15(10-27-22(20)19(14)17)12-4-6-13(26-3)7-5-12/h4-7,9-11,14,23H,8H2,1-3H3
• InChIKey: BNESEVIGEMRNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283747
• PubChem CID: 71754955

CALCULATED PROPERTIES

• Acid pKa: 8.06056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4566793
• LogD (pH = 7.4): 4.372828
• Log P: 4.4578624
• Molar Refractivity: 102.2798 cm^3
• Polarizability: 39.47107 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds