3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 196174
• Molecular Formular: C29H26O9
• Molecular Mass: 518.51134
• Monoisotopic Mass: 518.15768241
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cc(OC)c(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26O9/c1-5-16-10-19-23(37-15-20(27(19)30)17-6-7-21-24(11-17)36-9-8-35-21)14-22(16)38-29(31)18-12-25(32-2)28(34-4)26(13-18)33-3/h6-7,10-15H,5,8-9H2,1-4H3
• InChIKey: KFLYJVCCSHDJLN-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 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164252084
• PubChem CID: 1800241

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.9971128
• LogD (pH = 7.4): 4.9971128
• Log P: 4.9971128
• Molar Refractivity: 137.5323 cm^3
• Polarizability: 52.934204 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds