3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-7-methoxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 183238
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H18O6/c1-12-20(19(21)15-6-4-13(22-2)10-17(15)25-12)26-14-5-7-16-18(11-14)24-9-3-8-23-16/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: LCJWLFPEPFJULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-7-methoxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-7-methoxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164239148
• PubChem CID: 1761088

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8440025
• LogD (pH = 7.4): 2.8440025
• Log P: 2.8440025
• Molar Refractivity: 95.6205 cm^3
• Polarizability: 36.40698 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds