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

• ChemBase ID: 196238
• Molecular Formular: C21H20O7S
• Molecular Mass: 416.4443
• Monoisotopic Mass: 416.09297398
• SMILES: c1(c(=O)c2c(oc1)cc(OS(=O)(=O)C)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OS(=O)(=O)C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H20O7S/c1-3-13-9-15-19(11-18(13)28-29(2,23)24)27-12-16(21(15)22)14-5-6-17-20(10-14)26-8-4-7-25-17/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: CUJHNEAIYPWQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252148
• PubChem CID: 1800390

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9709504
• LogD (pH = 7.4): 2.9709504
• Log P: 2.9709504
• Molar Refractivity: 105.9386 cm^3
• Polarizability: 41.762363 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds