3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 197019
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=C)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=C)C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C25H26O5/c1-5-17-11-19-22(13-21(17)29-14-15(2)3)30-16(4)24(25(19)26)18-7-8-20-23(12-18)28-10-6-9-27-20/h7-8,11-13H,2,5-6,9-10,14H2,1,3-4H3
• InChIKey: RLAUMEUSVLXCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-4-one

Database IDs

• PubChem SID: 164252929
• PubChem CID: 1050259

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8876634
• LogD (pH = 7.4): 4.8876634
• Log P: 4.8876634
• Molar Refractivity: 116.9322 cm^3
• Polarizability: 44.661716 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds