10-ethyl-2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 221173
• Molecular Formular: C24H22O7
• Molecular Mass: 422.42728
• Monoisotopic Mass: 422.13655304
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc2c(c(c1)OC)OCCO2)C)CC
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)c2c(O1)c1c(CC)cc(=O)oc1cc2C
• InChI: InChI=1S/C24H22O7/c1-4-13-10-20(26)30-17-7-12(2)21-15(25)11-16(31-24(21)22(13)17)14-8-18(27-3)23-19(9-14)28-5-6-29-23/h7-10,16H,4-6,11H2,1-3H3
• InChIKey: IATKXRXRDOXBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-ethyl-2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 10-ethyl-2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164277083
• PubChem CID: 42648740

CALCULATED PROPERTIES

• Acid pKa: 14.4312105
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5187638
• LogD (pH = 7.4): 3.5187638
• Log P: 3.5187638
• Molar Refractivity: 112.1825 cm^3
• Polarizability: 43.12815 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds