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

• ChemBase ID: 198151
• Molecular Formular: C32H32O9
• Molecular Mass: 560.59108
• Monoisotopic Mass: 560.2046326
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cc(OC)c(c(c1)OC)OC)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C32H32O9/c1-6-8-19-13-22-25(17-24(19)41-32(34)21-15-27(35-3)31(37-5)28(16-21)36-4)40-18(2)29(30(22)33)20-9-10-23-26(14-20)39-12-7-11-38-23/h9-10,13-17H,6-8,11-12H2,1-5H3
• InChIKey: BGBFHAHPGLJWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254061
• PubChem CID: 1752561

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.703714
• LogD (pH = 7.4): 5.703714
• Log P: 5.703714
• Molar Refractivity: 152.8178 cm^3
• Polarizability: 58.440773 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds