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

• ChemBase ID: 184459
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C24H24O6/c1-4-6-16-11-18-21(13-20(16)30-15(3)25)29-14(2)23(24(18)26)17-7-8-19-22(12-17)28-10-5-9-27-19/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: OXUVXWNUWQYLHT-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 acetate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-6-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164240369
• PubChem CID: 984155

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.122553
• LogD (pH = 7.4): 4.122553
• Log P: 4.122553
• Molar Refractivity: 112.7577 cm^3
• Polarizability: 43.14155 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds