3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one

• ChemBase ID: 197653
• Molecular Formular: C29H22O7
• Molecular Mass: 482.48078
• Monoisotopic Mass: 482.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)c(cc(c3)C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(COc1ccc3c(c1)occ(c3=O)c1ccc3c(c1)OCCO3)cc(=O)o2
• InChI: InChI=1S/C29H22O7/c1-16-9-17(2)29-22(10-16)19(12-27(30)36-29)14-34-20-4-5-21-25(13-20)35-15-23(28(21)31)18-3-6-24-26(11-18)33-8-7-32-24/h3-6,9-13,15H,7-8,14H2,1-2H3
• InChIKey: RMXXCBUXRVIXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(6,8-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-[(6,8-dimethyl-2-oxochromen-4-yl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164253563
• PubChem CID: 1751631

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: 50.59316 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