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

• ChemBase ID: 228147
• Molecular Formular: C29H26O7
• Molecular Mass: 486.51254
• Monoisotopic Mass: 486.16785317
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(OCC(C)C)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C29H26O7/c1-16(2)14-34-20-10-6-17(7-11-20)21-12-25(31)36-24-13-23(30)27-28(32)22(15-35-29(27)26(21)24)18-4-8-19(33-3)9-5-18/h4-11,13,15-16,21,30H,12,14H2,1-3H3
• InChIKey: OGUMTHYLLNJXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284057
• PubChem CID: 71755264

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.945516
• LogD (pH = 7.4): 5.860927
• Log P: 5.9467106
• Molar Refractivity: 133.4326 cm^3
• Polarizability: 51.568047 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds