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

• ChemBase ID: 220637
• Molecular Formular: C23H20O7
• Molecular Mass: 408.4007
• Monoisotopic Mass: 408.12090298
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc2c(c(c1)OC)OCCO2)C)C
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C
• InChI: InChI=1S/C23H20O7/c1-11-6-16-21(12(2)7-19(25)29-16)23-20(11)14(24)10-15(30-23)13-8-17(26-3)22-18(9-13)27-4-5-28-22/h6-9,15H,4-5,10H2,1-3H3
• InChIKey: QTILKYQQUZBNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276547
• PubChem CID: 42648635

CALCULATED PROPERTIES

• Acid pKa: 14.432292
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0741951
• LogD (pH = 7.4): 3.0741951
• Log P: 3.0741951
• Molar Refractivity: 107.5815 cm^3
• Polarizability: 41.294353 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds