3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 222763
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1cc2c(OCCCO2)cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2occ1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H18O5/c1-12-8-18-21(13(2)9-19(23)27-18)22-20(12)15(11-26-22)14-4-5-16-17(10-14)25-7-3-6-24-16/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: FNBIKIGWPQRCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,9-dimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164278673
• PubChem CID: 45490456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9756167
• LogD (pH = 7.4): 3.9756167
• Log P: 3.9756167
• Molar Refractivity: 100.6719 cm^3
• Polarizability: 40.79012 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