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

• ChemBase ID: 200600
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H20O7/c1-2-4-16-11-17-22(13-21(16)32-25(27)20-5-3-8-28-20)31-14-18(24(17)26)15-6-7-19-23(12-15)30-10-9-29-19/h3,5-8,11-14H,2,4,9-10H2,1H3
• InChIKey: RMYXDHJUWXSPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256510
• PubChem CID: 1285279

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9749417
• LogD (pH = 7.4): 4.9749417
• Log P: 4.9749417
• Molar Refractivity: 115.1346 cm^3
• Polarizability: 44.08109 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds