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

• ChemBase ID: 220909
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(cc1)OC)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H20O6/c1-4-12-9-19(25)27-18-7-11(2)20-15(24)10-17(28-22(20)21(12)18)13-5-6-16(26-3)14(23)8-13/h5-9,17,23H,4,10H2,1-3H3
• InChIKey: RBIITSDTMQKQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276819
• PubChem CID: 42648695

CALCULATED PROPERTIES

• Acid pKa: 9.793738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.702044
• LogD (pH = 7.4): 3.7003272
• Log P: 3.702066
• Molar Refractivity: 103.206 cm^3
• Polarizability: 39.40477 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds