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

• ChemBase ID: 197429
• Molecular Formular: C30H28O9
• Molecular Mass: 532.53792
• Monoisotopic Mass: 532.17333248
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cc(OC)c(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C30H28O9/c1-5-17-11-20-24(15-23(17)39-30(32)19-13-26(33-2)29(35-4)27(14-19)34-3)38-16-21(28(20)31)18-7-8-22-25(12-18)37-10-6-9-36-22/h7-8,11-16H,5-6,9-10H2,1-4H3
• InChIKey: LWTJNYIYAFHJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164253339
• PubChem CID: 1751089

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.057072
• LogD (pH = 7.4): 5.057072
• Log P: 5.057072
• Molar Refractivity: 142.3977 cm^3
• Polarizability: 54.76941 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