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

• ChemBase ID: 221155
• 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)O)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C25H26O7/c1-5-6-7-14-11-21(27)31-18-8-13(2)22-16(26)12-17(32-25(22)23(14)18)15-9-19(29-3)24(28)20(10-15)30-4/h8-11,17,28H,5-7,12H2,1-4H3
• InChIKey: PFAIBQUINDLQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277065
• PubChem CID: 42648736

CALCULATED PROPERTIES

• Acid pKa: 9.302411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.433464
• LogD (pH = 7.4): 4.428168
• Log P: 4.4335318
• Molar Refractivity: 118.8712 cm^3
• Polarizability: 45.61357 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds