3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl propanoate

• ChemBase ID: 196187
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24O6/c1-4-6-15-11-17-20(13-19(15)30-22(25)5-2)29-14(3)23(24(17)26)16-7-8-18-21(12-16)28-10-9-27-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: UOWUURVSCYZGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl propanoate

Database IDs

• PubChem SID: 164252097
• PubChem CID: 1303201

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.763129
• LogD (pH = 7.4): 4.763129
• Log P: 4.763129
• Molar Refractivity: 112.5192 cm^3
• Polarizability: 43.141323 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds