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

• ChemBase ID: 201329
• Molecular Formular: C28H20O8
• Molecular Mass: 484.4536
• Monoisotopic Mass: 484.1158176
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(cc3)OC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H20O8/c1-31-18-3-5-20-17(11-27(29)36-25(20)12-18)14-34-19-4-6-21-24(13-19)35-15-22(28(21)30)16-2-7-23-26(10-16)33-9-8-32-23/h2-7,10-13,15H,8-9,14H2,1H3
• InChIKey: QKFQXQVFBQHPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257239
• PubChem CID: 1285286

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8559184
• LogD (pH = 7.4): 3.8559184
• Log P: 3.8559184
• Molar Refractivity: 128.968 cm^3
• Polarizability: 49.600246 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds