3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 222861
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)C)c2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc1c(c2)c(co1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H16O5/c1-12-7-21(22)26-19-10-18-15(9-14(12)19)16(11-25-18)13-3-4-17-20(8-13)24-6-2-5-23-17/h3-4,7-11H,2,5-6H2,1H3
• InChIKey: UQINBEKYHKSEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164278771
• PubChem CID: 45490528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4621952
• LogD (pH = 7.4): 3.4621952
• Log P: 3.4621952
• Molar Refractivity: 95.6307 cm^3
• Polarizability: 39.022495 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds