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

• ChemBase ID: 220837
• Molecular Formular: C26H28O7
• Molecular Mass: 452.49632
• Monoisotopic Mass: 452.18350324
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1c(c(c(cc1)OC)OC)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C26H28O7/c1-6-7-8-15-12-21(28)32-20-11-14(2)22-17(27)13-19(33-26(22)23(15)20)16-9-10-18(29-3)25(31-5)24(16)30-4/h9-12,19H,6-8,13H2,1-5H3
• InChIKey: RLLRBTGQYHYMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276747
• PubChem CID: 42648677

CALCULATED PROPERTIES

• Acid pKa: 14.174327
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.579426
• LogD (pH = 7.4): 4.579426
• Log P: 4.579426
• Molar Refractivity: 123.3535 cm^3
• Polarizability: 47.520664 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds