5-methyl-10-propyl-2-(3,4,5-trimethoxyphenyl)-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 220790
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(c(c1)OC)OC)OC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H26O7/c1-6-7-14-11-21(27)31-18-8-13(2)22-16(26)12-17(32-25(22)23(14)18)15-9-19(28-3)24(30-5)20(10-15)29-4/h8-11,17H,6-7,12H2,1-5H3
• InChIKey: AFJANIIFFCUTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-10-propyl-2-(3,4,5-trimethoxyphenyl)-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 5-methyl-10-propyl-2-(3,4,5-trimethoxyphenyl)-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164276700
• PubChem CID: 42648668

CALCULATED PROPERTIES

• Acid pKa: 14.437722
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.134857
• LogD (pH = 7.4): 4.134857
• Log P: 4.134857
• Molar Refractivity: 118.7525 cm^3
• Polarizability: 45.68379 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds