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

• ChemBase ID: 227580
• Molecular Formular: C29H26O8
• Molecular Mass: 502.51194
• Monoisotopic Mass: 502.16276779
• SMILES: c12c(c3C(c4cc(c(OC(C)C)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C29H26O8/c1-15(2)36-22-10-7-17(11-23(22)34-4)19-12-25(31)37-24-13-21(30)27-28(32)20(14-35-29(27)26(19)24)16-5-8-18(33-3)9-6-16/h5-11,13-15,19,30H,12H2,1-4H3
• InChIKey: MAICOOPCACCBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283490
• PubChem CID: 71754708

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.3169246
• LogD (pH = 7.4): 5.232335
• Log P: 5.318119
• Molar Refractivity: 135.319 cm^3
• Polarizability: 52.26144 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds