3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 195491
• Molecular Formular: C28H24O8
• Molecular Mass: 488.48536
• Monoisotopic Mass: 488.14711773
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccc(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O8/c1-4-16-11-19-24(14-23(16)36-28(30)18-6-7-21(31-2)25(13-18)32-3)35-15-20(27(19)29)17-5-8-22-26(12-17)34-10-9-33-22/h5-8,11-15H,4,9-10H2,1-3H3
• InChIKey: HDYVEQGSRRWZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164251401
• PubChem CID: 1522791

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.1547837
• LogD (pH = 7.4): 5.1547837
• Log P: 5.1547837
• Molar Refractivity: 131.0691 cm^3
• Polarizability: 50.395523 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds