3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one

• ChemBase ID: 196825
• Molecular Formular: C29H22O7
• Molecular Mass: 482.48078
• Monoisotopic Mass: 482.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H22O7/c1-16-9-17(2)28-19(12-27(30)36-26(28)10-16)14-34-20-4-5-21-24(13-20)35-15-22(29(21)31)18-3-6-23-25(11-18)33-8-7-32-23/h3-6,9-13,15H,7-8,14H2,1-2H3
• InChIKey: MOFJPZIDEBBWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164252735
• PubChem CID: 1749707

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0404325
• LogD (pH = 7.4): 5.0404325
• Log P: 5.0404325
• Molar Refractivity: 132.5872 cm^3
• Polarizability: 50.5927 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds