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

• ChemBase ID: 221292
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(cc1)OC)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H26O6/c1-5-6-7-16-12-22(27)30-21-10-14(2)23-17(26)13-19(31-25(23)24(16)21)15-8-9-18(28-3)20(11-15)29-4/h8-12,19H,5-7,13H2,1-4H3
• InChIKey: INAWCEXECMPPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277202
• PubChem CID: 24280070

CALCULATED PROPERTIES

• Acid pKa: 14.545854
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7370973
• LogD (pH = 7.4): 4.7370973
• Log P: 4.7370973
• Molar Refractivity: 116.8903 cm^3
• Polarizability: 44.987984 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds