3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 196795
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC=C(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC=C(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O5/c1-4-16-11-18-22(13-21(16)26-8-7-15(2)3)29-14-19(24(18)25)17-5-6-20-23(12-17)28-10-9-27-20/h5-7,11-14H,4,8-10H2,1-3H3
• InChIKey: OTSXVUBQZGCPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252705
• PubChem CID: 1535878

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0122657
• LogD (pH = 7.4): 5.0122657
• Log P: 5.0122657
• Molar Refractivity: 111.9212 cm^3
• Polarizability: 42.820465 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds