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

• ChemBase ID: 225583
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: c1(c2c(oc(=O)c1C)cc1c(c(co1)c1cc3c(OCCO3)cc1)c2)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c(c1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O5/c1-11-12(2)21(22)26-19-9-18-15(8-14(11)19)16(10-25-18)13-3-4-17-20(7-13)24-6-5-23-17/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: DMCAJZQNVLIWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281493
• PubChem CID: 71753368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.797786
• LogD (pH = 7.4): 3.797786
• Log P: 3.797786
• Molar Refractivity: 95.1224 cm^3
• Polarizability: 39.02215 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