3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 225627
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c12c(c(cc(=O)o2)C)cc2c(c1C)occ2c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c1c(c2)c(co1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O5/c1-11-7-19(22)26-21-12(2)20-15(9-14(11)21)16(10-25-20)13-3-4-17-18(8-13)24-6-5-23-17/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: YYWQZWZOSGWZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164281537
• PubChem CID: 71753408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9156568
• LogD (pH = 7.4): 3.9156568
• Log P: 3.9156568
• Molar Refractivity: 95.8065 cm^3
• Polarizability: 38.944077 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