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

• ChemBase ID: 220751
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(cc1)O)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H24O6/c1-4-5-6-15-11-21(27)29-20-9-13(2)22-17(26)12-18(30-24(22)23(15)20)14-7-8-16(25)19(10-14)28-3/h7-11,18,25H,4-6,12H2,1-3H3
• InChIKey: POMHTPFXPZXWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276661
• PubChem CID: 42648658

CALCULATED PROPERTIES

• Acid pKa: 9.910195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5911865
• LogD (pH = 7.4): 4.589873
• Log P: 4.591203
• Molar Refractivity: 112.408 cm^3
• Polarizability: 43.078968 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds