3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl methanesulfonate

• ChemBase ID: 197628
• Molecular Formular: C23H24O7S
• Molecular Mass: 444.49746
• Monoisotopic Mass: 444.12427411
• SMILES: c1(c(=O)c2c(oc1C)cc(OS(=O)(=O)C)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OS(=O)(=O)C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H24O7S/c1-4-6-15-11-17-20(13-19(15)30-31(3,25)26)29-14(2)22(23(17)24)16-7-8-18-21(12-16)28-10-5-9-27-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: FCFQTBQMNZEGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl methanesulfonate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-6-propylchromen-7-yl methanesulfonate

Database IDs

• PubChem SID: 164253538
• PubChem CID: 1751418

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6175919
• LogD (pH = 7.4): 3.6175919
• Log P: 3.6175919
• Molar Refractivity: 116.3587 cm^3
• Polarizability: 45.42853 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds