methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 183416
• Molecular Formular: C26H28O7
• Molecular Mass: 452.49632
• Monoisotopic Mass: 452.18350324
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1oc2cc(OCC(=O)OC)c(cc2c(=O)c1c1ccc2c(c1)OCCCO2)CC
• InChI: InChI=1S/C26H28O7/c1-4-7-20-25(17-8-9-19-23(13-17)31-11-6-10-30-19)26(28)18-12-16(5-2)21(14-22(18)33-20)32-15-24(27)29-3/h8-9,12-14H,4-7,10-11,15H2,1-3H3
• InChIKey: SRRPPYOIYQCMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164239326
• PubChem CID: 984041

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5040207
• LogD (pH = 7.4): 4.5040207
• Log P: 4.5040207
• Molar Refractivity: 123.4662 cm^3
• Polarizability: 47.531727 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds